2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide

C21H22Cl2N5O2P — CID 118128995

IUPAC2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CCl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C21H22Cl2N5O2P/c1-13-8-9-14(25-19(29)11-22)10-17(13)27-21-24-12-15(23)20(28-21)26-16-6-4-5-7-18(16)31(2,3)30/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBJRVCKQXPQIMSS-UHFFFAOYSA-N
MW478.32 g/mol
LogP5.35
Rot. Bonds7

About 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide

2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide (PubChem CID 118128995) has the molecular formula C21H22Cl2N5O2P and a molecular weight of 478.32 g/mol. Its IUPAC name is 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
PubChem CID118128995
Molecular FormulaC21H22Cl2N5O2P
Molecular Weight478.32 g/mol
Exact Mass477.09
IUPAC Name2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CCl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C21H22Cl2N5O2P/c1-13-8-9-14(25-19(29)11-22)10-17(13)27-21-24-12-15(23)20(28-21)26-16-6-4-5-7-18(16)31(2,3)30/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBJRVCKQXPQIMSS-UHFFFAOYSA-N
XLogP5.35
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.32
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-[[di(propan-2-yl)amino]methyl]prop-2-enamide
CID 89156301
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide
CID 158362113
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide (CID 118128995) is 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CCl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide?
The InChIKey is BJRVCKQXPQIMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N5O2P/c1-13-8-9-14(25-19(29)11-22)10-17(13)27-21-24-12-15(23)20(28-21)26-16-6-4-5-7-18(16)31(2,3)30/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide?
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide has a molecular weight of 478.32 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide is sourced from PubChem (CID 118128995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).