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

C25H20ClN5O2 — CID 46926031

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H20ClN5O2/c1-15-21(23(32)28-16-9-3-2-4-10-16)22(17-11-5-6-12-18(17)26)30-24(27-15)31-25-29-19-13-7-8-14-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeyGIOUXCACRNQLEW-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.51
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926031) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926031
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H20ClN5O2/c1-15-21(23(32)28-16-9-3-2-4-10-16)22(17-11-5-6-12-18(17)26)30-24(27-15)31-25-29-19-13-7-8-14-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeyGIOUXCACRNQLEW-UHFFFAOYSA-N
XLogP5.51
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898567
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)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166811599
(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 40929656
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-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926031) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GIOUXCACRNQLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-15-21(23(32)28-16-9-3-2-4-10-16)22(17-11-5-6-12-18(17)26)30-24(27-15)31-25-29-19-13-7-8-14-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).