3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide

C23H19FN4O3 — CID 10173271

IUPAC3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1
InChIInChI=1S/C23H19FN4O3/c1-31-21-10-16(8-9-25-21)12-26-22(29)17-4-7-20-19(11-17)23(30)28(14-27-20)13-15-2-5-18(24)6-3-15/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyAURPLPVPCDLQBS-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.92
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide

3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide (PubChem CID 10173271) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide
PubChem CID10173271
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1
InChIInChI=1S/C23H19FN4O3/c1-31-21-10-16(8-9-25-21)12-26-22(29)17-4-7-20-19(11-17)23(30)28(14-27-20)13-15-2-5-18(24)6-3-15/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyAURPLPVPCDLQBS-UHFFFAOYSA-N
XLogP2.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide (CID 10173271) is 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide is COc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide?
The InChIKey is AURPLPVPCDLQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-21-10-16(8-9-25-21)12-26-22(29)17-4-7-20-19(11-17)23(30)28(14-27-20)13-15-2-5-18(24)6-3-15/h2-11,14H,12-13H2,1H3,(H,26,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide?
3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxoquinazoline-6-carboxamide is sourced from PubChem (CID 10173271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).