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

C20H17ClN8O3 — CID 46926069

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,17H,1-2H3,(H,24,28,30)(H2,22,23,25,26)
InChIKeyZNYWPNZSBIAKOL-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.23
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926069) has the molecular formula C20H17ClN8O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926069
Molecular FormulaC20H17ClN8O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,17H,1-2H3,(H,24,28,30)(H2,22,23,25,26)
InChIKeyZNYWPNZSBIAKOL-UHFFFAOYSA-N
XLogP3.23
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 46926069) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is ZNYWPNZSBIAKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,17H,1-2H3,(H,24,28,30)(H2,22,23,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).