2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C16H13ClIN3O — CID 166207111

IUPAC2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CNc3ccc(I)cc3Cl)cc(=O)n2c1
InChIInChI=1S/C16H13ClIN3O/c1-10-2-5-15-20-12(7-16(22)21(15)9-10)8-19-14-4-3-11(18)6-13(14)17/h2-7,9,19H,8H2,1H3
InChIKeyRTRFGVWSPFUZTP-UHFFFAOYSA-N
MW425.66 g/mol
LogP3.87
Rot. Bonds3

About 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 166207111) has the molecular formula C16H13ClIN3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID166207111
Molecular FormulaC16H13ClIN3O
Molecular Weight425.66 g/mol
Exact Mass424.98
IUPAC Name2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CNc3ccc(I)cc3Cl)cc(=O)n2c1
InChIInChI=1S/C16H13ClIN3O/c1-10-2-5-15-20-12(7-16(22)21(15)9-10)8-19-14-4-3-11(18)6-13(14)17/h2-7,9,19H,8H2,1H3
InChIKeyRTRFGVWSPFUZTP-UHFFFAOYSA-N
XLogP3.87
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methylanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51253064
N-[5-chloro-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]phenyl]furan-2-carboxamide
CID 55729288
2-[(3,5-difluoro-2-methoxyanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 166219766
methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate
CID 71881761
2-chloro-4-iodo-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312999
7-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054645
2-chloro-4-iodo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 107606547
2-[(2,4-dichlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7678957
1-(2-chloro-4-methylphenyl)-3-[4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356637
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789
7-methyl-2-(2-pyrrolidin-3-ylethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054678
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46801667

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 166207111) is 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CNc3ccc(I)cc3Cl)cc(=O)n2c1.
What is the InChIKey of 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RTRFGVWSPFUZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3O/c1-10-2-5-15-20-12(7-16(22)21(15)9-10)8-19-14-4-3-11(18)6-13(14)17/h2-7,9,19H,8H2,1H3.
What are the key properties of 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 425.66 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166207111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).