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

C18H18ClN7O2 — CID 46926071

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl
InChIInChI=1S/C18H18ClN7O2/c1-9-13(16(27)20-2)15(14-10(19)8-26(3)25-14)23-17(21-9)24-18-22-11-6-4-5-7-12(11)28-18/h4-8,15H,1-3H3,(H,20,27)(H2,21,22,23,24)
InChIKeyLJYIEDZBEIDLQF-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.35
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926071) has the molecular formula C18H18ClN7O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926071
Molecular FormulaC18H18ClN7O2
Molecular Weight399.84 g/mol
Exact Mass399.12
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl
InChIInChI=1S/C18H18ClN7O2/c1-9-13(16(27)20-2)15(14-10(19)8-26(3)25-14)23-17(21-9)24-18-22-11-6-4-5-7-12(11)28-18/h4-8,15H,1-3H3,(H,20,27)(H2,21,22,23,24)
InChIKeyLJYIEDZBEIDLQF-UHFFFAOYSA-N
XLogP2.35
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.35
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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926071) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide is CNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is LJYIEDZBEIDLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2/c1-9-13(16(27)20-2)15(14-10(19)8-26(3)25-14)23-17(21-9)24-18-22-11-6-4-5-7-12(11)28-18/h4-8,15H,1-3H3,(H,20,27)(H2,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 2.35, 3 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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).