N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide

C24H19ClN8O3 — CID 123605746

About N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide

N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123605746) has the molecular formula C24H19ClN8O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
• PubChem CID: 123605746
• Molecular Formula: C24H19ClN8O3
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.13
• IUPAC Name: N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
• SMILES: CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1noc2ccccc12
• InChI: InChI=1S/C24H19ClN8O3/c1-12-18(22(34)29-21-13-7-3-5-9-16(13)36-32-21)20(19-14(25)11-33(2)31-19)28-23(26-12)30-24-27-15-8-4-6-10-17(15)35-24/h3-11,18,20H,1-2H3,(H,27,28,30)(H,29,32,34)
• InChIKey: WVWBCAPTYTUBAJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 135.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?

The IUPAC name of N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (CID 123605746) is N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?

The canonical SMILES for N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1noc2ccccc12.

What is the InChIKey of N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?

The InChIKey is WVWBCAPTYTUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8O3/c1-12-18(22(34)29-21-13-7-3-5-9-16(13)36-32-21)20(19-14(25)11-33(2)31-19)28-23(26-12)30-24-27-15-8-4-6-10-17(15)35-24/h3-11,18,20H,1-2H3,(H,27,28,30)(H,29,32,34).

What are the key properties of N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?

N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 502.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123605746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).