N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

C25H24N4O3 — CID 27042857

IUPACN-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(OCc2nc3ccccc3c(=O)n2NC(=O)c2cccnc2)c(C(C)C)c1
InChIInChI=1S/C25H24N4O3/c1-16(2)20-13-17(3)10-11-22(20)32-15-23-27-21-9-5-4-8-19(21)25(31)29(23)28-24(30)18-7-6-12-26-14-18/h4-14,16H,15H2,1-3H3,(H,28,30)
InChIKeyKQORUSVCBIAVRA-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.19
Rot. Bonds6

About N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (PubChem CID 27042857) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
PubChem CID27042857
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(OCc2nc3ccccc3c(=O)n2NC(=O)c2cccnc2)c(C(C)C)c1
InChIInChI=1S/C25H24N4O3/c1-16(2)20-13-17(3)10-11-22(20)32-15-23-27-21-9-5-4-8-19(21)25(31)29(23)28-24(30)18-7-6-12-26-14-18/h4-14,16H,15H2,1-3H3,(H,28,30)
InChIKeyKQORUSVCBIAVRA-UHFFFAOYSA-N
XLogP4.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (CID 27042857) is N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is Cc1ccc(OCc2nc3ccccc3c(=O)n2NC(=O)c2cccnc2)c(C(C)C)c1.
What is the InChIKey of N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The InChIKey is KQORUSVCBIAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16(2)20-13-17(3)10-11-22(20)32-15-23-27-21-9-5-4-8-19(21)25(31)29(23)28-24(30)18-7-6-12-26-14-18/h4-14,16H,15H2,1-3H3,(H,28,30).
What are the key properties of N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 27042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).