2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide

C26H21ClN6O3 — CID 156898962

IUPAC2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H21ClN6O3/c1-14-21(24(29)35)22(17-6-2-3-7-18(17)27)31-25(32-26-30-19-8-4-5-9-20(19)36-26)33(14)16-12-10-15(11-13-16)23(28)34/h2-13,22H,1H3,(H2,28,34)(H2,29,35)(H,30,31,32)
InChIKeyLDTYJOKTGBDDPQ-UHFFFAOYSA-N
MW500.95 g/mol
LogP4.37
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide (PubChem CID 156898962) has the molecular formula C26H21ClN6O3 and a molecular weight of 500.95 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide
PubChem CID156898962
Molecular FormulaC26H21ClN6O3
Molecular Weight500.95 g/mol
Exact Mass500.14
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H21ClN6O3/c1-14-21(24(29)35)22(17-6-2-3-7-18(17)27)31-25(32-26-30-19-8-4-5-9-20(19)36-26)33(14)16-12-10-15(11-13-16)23(28)34/h2-13,22H,1H3,(H2,28,34)(H2,29,35)(H,30,31,32)
InChIKeyLDTYJOKTGBDDPQ-UHFFFAOYSA-N
XLogP4.37
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898567
2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide
CID 156898872
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)-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-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
CID 71660759
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
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
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid
CID 87387439
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
CID 79106270
ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135445826

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide (CID 156898962) is 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide is CC1=C(C(N)=O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1c1ccc(C(N)=O)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide?
The InChIKey is LDTYJOKTGBDDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3/c1-14-21(24(29)35)22(17-6-2-3-7-18(17)27)31-25(32-26-30-19-8-4-5-9-20(19)36-26)33(14)16-12-10-15(11-13-16)23(28)34/h2-13,22H,1H3,(H2,28,34)(H2,29,35)(H,30,31,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide has a molecular weight of 500.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 156898962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).