1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C21H27Cl2N5O2 — CID 43865603

IUPAC1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H27Cl2N5O2/c1-15-16(2)24-21-27(19-11-17(22)10-18(23)12-19)13-26(14-28(21)20(15)29)5-3-4-25-6-8-30-9-7-25/h10-12H,3-9,13-14H2,1-2H3
InChIKeyNOFBCRAXGUHIKI-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.26
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865603) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865603
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H27Cl2N5O2/c1-15-16(2)24-21-27(19-11-17(22)10-18(23)12-19)13-26(14-28(21)20(15)29)5-3-4-25-6-8-30-9-7-25/h10-12H,3-9,13-14H2,1-2H3
InChIKeyNOFBCRAXGUHIKI-UHFFFAOYSA-N
XLogP3.26
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865603) is 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is NOFBCRAXGUHIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2/c1-15-16(2)24-21-27(19-11-17(22)10-18(23)12-19)13-26(14-28(21)20(15)29)5-3-4-25-6-8-30-9-7-25/h10-12H,3-9,13-14H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 452.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).