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

C22H25ClN5O3P — CID 166150034

IUPAC4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
SMILESCCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(C(=O)NOC)cc2)ncc1Cl
InChIInChI=1S/C22H25ClN5O3P/c1-4-32(30,5-2)19-9-7-6-8-18(19)26-20-17(23)14-24-22(27-20)25-16-12-10-15(11-13-16)21(29)28-31-3/h6-14H,4-5H2,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYPDXGSFYLGCFRF-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.94
Rot. Bonds9

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

4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide (PubChem CID 166150034) has the molecular formula C22H25ClN5O3P and a molecular weight of 473.90 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
PubChem CID166150034
Molecular FormulaC22H25ClN5O3P
Molecular Weight473.90 g/mol
Exact Mass473.14
IUPAC Name4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
SMILESCCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(C(=O)NOC)cc2)ncc1Cl
InChIInChI=1S/C22H25ClN5O3P/c1-4-32(30,5-2)19-9-7-6-8-18(19)26-20-17(23)14-24-22(27-20)25-16-12-10-15(11-13-16)21(29)28-31-3/h6-14H,4-5H2,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYPDXGSFYLGCFRF-UHFFFAOYSA-N
XLogP4.94
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.94
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-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 24997694
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
CID 166149995
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide (CID 166150034) is 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide is CCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(C(=O)NOC)cc2)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
The InChIKey is YPDXGSFYLGCFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN5O3P/c1-4-32(30,5-2)19-9-7-6-8-18(19)26-20-17(23)14-24-22(27-20)25-16-12-10-15(11-13-16)21(29)28-31-3/h6-14H,4-5H2,1-3H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide?
4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide has a molecular weight of 473.90 g/mol, XLogP of 4.94, 9 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-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide is sourced from PubChem (CID 166150034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).