2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

C18H18ClN3O — CID 166180665

IUPAC2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)N(Cc1cc(=O)n2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O/c1-13(2)22(16-8-6-14(19)7-9-16)12-15-11-18(23)21-10-4-3-5-17(21)20-15/h3-11,13H,12H2,1-2H3
InChIKeyMMJDZPWHIBAMFB-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.76
Rot. Bonds4

About 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166180665) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166180665
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)N(Cc1cc(=O)n2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O/c1-13(2)22(16-8-6-14(19)7-9-16)12-15-11-18(23)21-10-4-3-5-17(21)20-15/h3-11,13H,12H2,1-2H3
InChIKeyMMJDZPWHIBAMFB-UHFFFAOYSA-N
XLogP3.76
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166180665) is 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)N(Cc1cc(=O)n2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MMJDZPWHIBAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-13(2)22(16-8-6-14(19)7-9-16)12-15-11-18(23)21-10-4-3-5-17(21)20-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 327.82 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-N-propan-2-ylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166180665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).