(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium

C22H29Cl5N5O4Ti — CID 172946016

IUPAC(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium
SMILESCc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2O.Cl[Ti](Cl)Cl
InChIInChI=1S/C11H14ClN3O2.C11H15ClN2O2.3ClH.Ti/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;;;;/h17H,2-6H2,1H3;9,15H,2-6H2,1H3;3*1H;/q;;;;;+3/p-3/b14-9-;;;;;
InChIKeyGMUZJOZLLQIJTN-MBHIYLIFSA-K
MW652.64 g/mol
LogP4.53
Rot. Bonds4

About (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium

(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium (PubChem CID 172946016) has the molecular formula C22H29Cl5N5O4Ti and a molecular weight of 652.64 g/mol. Its IUPAC name is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium.

Molecular Properties

Compound Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium
PubChem CID172946016
Molecular FormulaC22H29Cl5N5O4Ti
Molecular Weight652.64 g/mol
Exact Mass650.01
IUPAC Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium
SMILESCc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2O.Cl[Ti](Cl)Cl
InChIInChI=1S/C11H14ClN3O2.C11H15ClN2O2.3ClH.Ti/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;;;;/h17H,2-6H2,1H3;9,15H,2-6H2,1H3;3*1H;/q;;;;;+3/p-3/b14-9-;;;;;
InChIKeyGMUZJOZLLQIJTN-MBHIYLIFSA-K
XLogP4.53
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)-pyrimidin-4-one
CID 15547194
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 49766142
3-(1-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 68500133
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;ethane
CID 143746271
3-(2-Chloroethyl)-2-ethyl-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 144203063
3-(2-Chloroethyl)-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 157227935
3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;molecular oxygen
CID 159670237
3-(2-chloroethyl)-9-(hydroxymethylidene)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 159969668
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione;3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;9-hydroxy-2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 172949739
(S)-3-(2-Chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 29975945
(9R)-3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 29975948
(4Z)-N-hydroxy-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidine-4-carboximidoyl chloride
CID 176481602

Frequently Asked Questions

What is the IUPAC name of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium?
The IUPAC name of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium (CID 172946016) is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium.
What is the SMILES notation for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium?
The canonical SMILES for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium is Cc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.Cc1nc2n(c(=O)c1CCCl)CCCC2O.Cl[Ti](Cl)Cl.
What is the InChIKey of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium?
The InChIKey is GMUZJOZLLQIJTN-MBHIYLIFSA-K. The full InChI is InChI=1S/C11H14ClN3O2.C11H15ClN2O2.3ClH.Ti/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;;;;/h17H,2-6H2,1H3;9,15H,2-6H2,1H3;3*1H;/q;;;;;+3/p-3/b14-9-;;;;;.
What are the key properties of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium?
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium has a molecular weight of 652.64 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;trichlorotitanium is sourced from PubChem (CID 172946016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).