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

C20H20ClN7O2 — CID 46926077

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,17H,7-8H2,1-2H3,(H,23,29)(H2,22,24,25,26)
InChIKeyRBIBCAIEECKOAE-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.88
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926077) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926077
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,17H,7-8H2,1-2H3,(H,23,29)(H2,22,24,25,26)
InChIKeyRBIBCAIEECKOAE-UHFFFAOYSA-N
XLogP2.88
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926077) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC2CC2)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)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is RBIBCAIEECKOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,17H,7-8H2,1-2H3,(H,23,29)(H2,22,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).