N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide

C21H19N5O3 — CID 168868114

IUPACN-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3cccc(C)c3)[nH]c(=O)c2c1
InChIInChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)19(27)23-18-10-13(2)25-26(18)21-22-17-8-7-15(29-3)11-16(17)20(28)24-21/h4-11H,1-3H3,(H,23,27)(H,22,24,28)
InChIKeyLAVMBSNHXMPDTQ-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.99
Rot. Bonds4

About N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide

N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide (PubChem CID 168868114) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
PubChem CID168868114
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3cccc(C)c3)[nH]c(=O)c2c1
InChIInChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)19(27)23-18-10-13(2)25-26(18)21-22-17-8-7-15(29-3)11-16(17)20(28)24-21/h4-11H,1-3H3,(H,23,27)(H,22,24,28)
InChIKeyLAVMBSNHXMPDTQ-UHFFFAOYSA-N
XLogP2.99
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide (CID 168868114) is N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)c3cccc(C)c3)[nH]c(=O)c2c1.
What is the InChIKey of N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide?
The InChIKey is LAVMBSNHXMPDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)19(27)23-18-10-13(2)25-26(18)21-22-17-8-7-15(29-3)11-16(17)20(28)24-21/h4-11H,1-3H3,(H,23,27)(H,22,24,28).
What are the key properties of N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide?
N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide has a molecular weight of 389.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide is sourced from PubChem (CID 168868114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).