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

C17H16ClN7O2 — CID 46926064

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1[nH]ncc1Cl
InChIInChI=1S/C17H16ClN7O2/c1-8-12(15(26)19-2)14(13-9(18)7-20-25-13)23-16(21-8)24-17-22-10-5-3-4-6-11(10)27-17/h3-7,14H,1-2H3,(H,19,26)(H,20,25)(H2,21,22,23,24)
InChIKeyFHTPSZPTMOZKQQ-UHFFFAOYSA-N
MW385.82 g/mol
LogP2.34
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926064) has the molecular formula C17H16ClN7O2 and a molecular weight of 385.82 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926064
Molecular FormulaC17H16ClN7O2
Molecular Weight385.82 g/mol
Exact Mass385.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1[nH]ncc1Cl
InChIInChI=1S/C17H16ClN7O2/c1-8-12(15(26)19-2)14(13-9(18)7-20-25-13)23-16(21-8)24-17-22-10-5-3-4-6-11(10)27-17/h3-7,14H,1-2H3,(H,19,26)(H,20,25)(H2,21,22,23,24)
InChIKeyFHTPSZPTMOZKQQ-UHFFFAOYSA-N
XLogP2.34
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 52.34
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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926064) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide is CNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1[nH]ncc1Cl.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is FHTPSZPTMOZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O2/c1-8-12(15(26)19-2)14(13-9(18)7-20-25-13)23-16(21-8)24-17-22-10-5-3-4-6-11(10)27-17/h3-7,14H,1-2H3,(H,19,26)(H,20,25)(H2,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 385.82 g/mol, XLogP of 2.34, 3 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,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).