N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide

C25H27N5O3 — CID 167060184

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cc(CO)ccc3C)nc3ccc(O)cc23)c1C
InChIInChI=1S/C25H27N5O3/c1-5-30-16(3)18(12-26-30)13-29(4)25(33)23-21-11-19(32)8-9-22(21)27-24(28-23)20-10-17(14-31)7-6-15(20)2/h6-12,31-32H,5,13-14H2,1-4H3
InChIKeyGBZSTUXWZCLIJJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.60
Rot. Bonds6

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide (PubChem CID 167060184) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide
PubChem CID167060184
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cc(CO)ccc3C)nc3ccc(O)cc23)c1C
InChIInChI=1S/C25H27N5O3/c1-5-30-16(3)18(12-26-30)13-29(4)25(33)23-21-11-19(32)8-9-22(21)27-24(28-23)20-10-17(14-31)7-6-15(20)2/h6-12,31-32H,5,13-14H2,1-4H3
InChIKeyGBZSTUXWZCLIJJ-UHFFFAOYSA-N
XLogP3.60
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide (CID 167060184) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3cc(CO)ccc3C)nc3ccc(O)cc23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide?
The InChIKey is GBZSTUXWZCLIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-5-30-16(3)18(12-26-30)13-29(4)25(33)23-21-11-19(32)8-9-22(21)27-24(28-23)20-10-17(14-31)7-6-15(20)2/h6-12,31-32H,5,13-14H2,1-4H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 167060184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).