4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide

C20H21ClN5O3P — CID 166150099

IUPAC4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1
InChIInChI=1S/C20H21ClN5O3P/c1-29-26-19(27)13-8-10-14(11-9-13)23-20-22-12-15(21)18(25-20)24-16-6-4-5-7-17(16)30(2,3)28/h4-12H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyBVSKDKVZOOXFMP-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.16
Rot. Bonds7

About 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide

4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide (PubChem CID 166150099) has the molecular formula C20H21ClN5O3P and a molecular weight of 445.85 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
PubChem CID166150099
Molecular FormulaC20H21ClN5O3P
Molecular Weight445.85 g/mol
Exact Mass445.11
IUPAC Name4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1
InChIInChI=1S/C20H21ClN5O3P/c1-29-26-19(27)13-8-10-14(11-9-13)23-20-22-12-15(21)18(25-20)24-16-6-4-5-7-17(16)30(2,3)28/h4-12H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyBVSKDKVZOOXFMP-UHFFFAOYSA-N
XLogP4.16
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150034
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
CID 155151205
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide (CID 166150099) is 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide is CONC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The InChIKey is BVSKDKVZOOXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN5O3P/c1-29-26-19(27)13-8-10-14(11-9-13)23-20-22-12-15(21)18(25-20)24-16-6-4-5-7-17(16)30(2,3)28/h4-12H,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide has a molecular weight of 445.85 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide is sourced from PubChem (CID 166150099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).