2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide

C29H28ClN7O2 — CID 156898567

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C29H28ClN7O2/c1-18-25(27(38)33-19-10-12-20(13-11-19)37-16-14-31-15-17-37)26(21-6-2-3-7-22(21)30)35-28(32-18)36-29-34-23-8-4-5-9-24(23)39-29/h2-13,26,31H,14-17H2,1H3,(H,33,38)(H2,32,34,35,36)
InChIKeyWBVZFLNMFBRBFJ-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.92
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898567) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898567
Molecular FormulaC29H28ClN7O2
Molecular Weight542.04 g/mol
Exact Mass541.20
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C29H28ClN7O2/c1-18-25(27(38)33-19-10-12-20(13-11-19)37-16-14-31-15-17-37)26(21-6-2-3-7-22(21)30)35-28(32-18)36-29-34-23-8-4-5-9-24(23)39-29/h2-13,26,31H,14-17H2,1H3,(H,33,38)(H2,32,34,35,36)
InChIKeyWBVZFLNMFBRBFJ-UHFFFAOYSA-N
XLogP4.92
TPSA106.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926031
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166811599
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxamide
CID 4887666
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 156898971
2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898600
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4973038
methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate
CID 156899054
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 156898673
4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 156898575
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide
CID 4893317
2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 166811415
methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
CID 156898902

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898567) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is WBVZFLNMFBRBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-18-25(27(38)33-19-10-12-20(13-11-19)37-16-14-31-15-17-37)26(21-6-2-3-7-22(21)30)35-28(32-18)36-29-34-23-8-4-5-9-24(23)39-29/h2-13,26,31H,14-17H2,1H3,(H,33,38)(H2,32,34,35,36).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 4.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).