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

C21H22ClN7O2 — CID 46926063

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CCCC2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H22ClN7O2/c1-11-16(19(30)25-12-6-2-3-7-12)18(17-13(22)10-23-29-17)27-20(24-11)28-21-26-14-8-4-5-9-15(14)31-21/h4-5,8-10,12,18H,2-3,6-7H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28)
InChIKeyPAJGMPJNIZDZFW-UHFFFAOYSA-N
MW439.91 g/mol
LogP3.65
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926063) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926063
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CCCC2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H22ClN7O2/c1-11-16(19(30)25-12-6-2-3-7-12)18(17-13(22)10-23-29-17)27-20(24-11)28-21-26-14-8-4-5-9-15(14)31-21/h4-5,8-10,12,18H,2-3,6-7H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28)
InChIKeyPAJGMPJNIZDZFW-UHFFFAOYSA-N
XLogP3.65
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926063) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC2CCCC2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is PAJGMPJNIZDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-11-16(19(30)25-12-6-2-3-7-12)18(17-13(22)10-23-29-17)27-20(24-11)28-21-26-14-8-4-5-9-15(14)31-21/h4-5,8-10,12,18H,2-3,6-7H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 439.91 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).