N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide

C16H17ClN4O — CID 3241779

IUPACN'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1/N=C/N(C)C
InChIInChI=1S/C16H17ClN4O/c1-10-14(11(2)22)16(18-9-21(3)4)20-15(19-10)12-5-7-13(17)8-6-12/h5-9H,1-4H3/b18-9+
InChIKeyDOKHPKPKRPPPSC-GIJQJNRQSA-N
MW316.79 g/mol
LogP3.53
Rot. Bonds4

About N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 3241779) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID3241779
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1/N=C/N(C)C
InChIInChI=1S/C16H17ClN4O/c1-10-14(11(2)22)16(18-9-21(3)4)20-15(19-10)12-5-7-13(17)8-6-12/h5-9H,1-4H3/b18-9+
InChIKeyDOKHPKPKRPPPSC-GIJQJNRQSA-N
XLogP3.53
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 3241779) is N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide is CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1/N=C/N(C)C.
What is the InChIKey of N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is DOKHPKPKRPPPSC-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10-14(11(2)22)16(18-9-21(3)4)20-15(19-10)12-5-7-13(17)8-6-12/h5-9H,1-4H3/b18-9+.
What are the key properties of N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 316.79 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 3241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).