2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C17H21ClN6O — CID 56723133

IUPAC2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(CN(C)Cc3nncn3C(C)C)c(Cl)nc12
InChIInChI=1S/C17H21ClN6O/c1-11(2)24-10-19-21-14(24)9-22(4)8-13-15(18)20-16-12(3)6-5-7-23(16)17(13)25/h5-7,10-11H,8-9H2,1-4H3
InChIKeyAHNOCGKFQVTFHJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.46
Rot. Bonds5

About 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 56723133) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID56723133
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(CN(C)Cc3nncn3C(C)C)c(Cl)nc12
InChIInChI=1S/C17H21ClN6O/c1-11(2)24-10-19-21-14(24)9-22(4)8-13-15(18)20-16-12(3)6-5-7-23(16)17(13)25/h5-7,10-11H,8-9H2,1-4H3
InChIKeyAHNOCGKFQVTFHJ-UHFFFAOYSA-N
XLogP2.46
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 56723133) is 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(CN(C)Cc3nncn3C(C)C)c(Cl)nc12.
What is the InChIKey of 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AHNOCGKFQVTFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-11(2)24-10-19-21-14(24)9-22(4)8-13-15(18)20-16-12(3)6-5-7-23(16)17(13)25/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 360.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methyl-3-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 56723133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).