3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide

C16H19ClN4O — CID 108756580

IUPAC3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1cc(Nc2ccc(NC(=O)C(C)(C)CCl)cc2)ncn1
InChIInChI=1S/C16H19ClN4O/c1-11-8-14(19-10-18-11)20-12-4-6-13(7-5-12)21-15(22)16(2,3)9-17/h4-8,10H,9H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyKYFLIESXIDBCNV-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.73
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide (PubChem CID 108756580) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
PubChem CID108756580
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1cc(Nc2ccc(NC(=O)C(C)(C)CCl)cc2)ncn1
InChIInChI=1S/C16H19ClN4O/c1-11-8-14(19-10-18-11)20-12-4-6-13(7-5-12)21-15(22)16(2,3)9-17/h4-8,10H,9H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyKYFLIESXIDBCNV-UHFFFAOYSA-N
XLogP3.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108733255
2-cyclohexyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108756571
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
2-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanoic acid
CID 13054264
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108756608
4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108756649
2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 61399214
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356
4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
CID 108733242
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
N-[4-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860976
6-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773215

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide (CID 108756580) is 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide is Cc1cc(Nc2ccc(NC(=O)C(C)(C)CCl)cc2)ncn1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The InChIKey is KYFLIESXIDBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-11-8-14(19-10-18-11)20-12-4-6-13(7-5-12)21-15(22)16(2,3)9-17/h4-8,10H,9H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide has a molecular weight of 318.81 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 108756580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).