3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol

C12H13ClN2O — CID 70236411

IUPAC3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol
SMILESC=C1C(CCCl)=C(C)N=C2C(O)=CC=CN12
InChIInChI=1S/C12H13ClN2O/c1-8-10(5-6-13)9(2)15-7-3-4-11(16)12(15)14-8/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMVBUVUJNRFQKBJ-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.09
Rot. Bonds2

About 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol

3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol (PubChem CID 70236411) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol
PubChem CID70236411
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol
SMILESC=C1C(CCCl)=C(C)N=C2C(O)=CC=CN12
InChIInChI=1S/C12H13ClN2O/c1-8-10(5-6-13)9(2)15-7-3-4-11(16)12(15)14-8/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMVBUVUJNRFQKBJ-UHFFFAOYSA-N
XLogP3.09
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol (CID 70236411) is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol is C=C1C(CCCl)=C(C)N=C2C(O)=CC=CN12.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol?
The InChIKey is MVBUVUJNRFQKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-10(5-6-13)9(2)15-7-3-4-11(16)12(15)14-8/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol?
3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol has a molecular weight of 236.70 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol is sourced from PubChem (CID 70236411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).