2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide

C32H36F2N4O3 — CID 136650441

IUPAC2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc2c(=O)[nH]1
InChIInChI=1S/C32H36F2N4O3/c1-3-5-9-30-36-27-11-10-23(16-26(27)32(41)38-30)31(40)37-28(15-22-13-24(33)17-25(34)14-22)29(39)19-35-18-21-8-6-7-20(4-2)12-21/h6-8,10-14,16-17,28-29,35,39H,3-5,9,15,18-19H2,1-2H3,(H,37,40)(H,36,38,41)
InChIKeyBNWAJRDABPNTGJ-UHFFFAOYSA-N
MW562.66 g/mol
LogP4.60
Rot. Bonds13

About 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide

2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide (PubChem CID 136650441) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide
PubChem CID136650441
Molecular FormulaC32H36F2N4O3
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc2c(=O)[nH]1
InChIInChI=1S/C32H36F2N4O3/c1-3-5-9-30-36-27-11-10-23(16-26(27)32(41)38-30)31(40)37-28(15-22-13-24(33)17-25(34)14-22)29(39)19-35-18-21-8-6-7-20(4-2)12-21/h6-8,10-14,16-17,28-29,35,39H,3-5,9,15,18-19H2,1-2H3,(H,37,40)(H,36,38,41)
InChIKeyBNWAJRDABPNTGJ-UHFFFAOYSA-N
XLogP4.60
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide?
The IUPAC name of 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide (CID 136650441) is 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide.
What is the SMILES notation for 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide?
The canonical SMILES for 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide is CCCCc1nc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc2c(=O)[nH]1.
What is the InChIKey of 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide?
The InChIKey is BNWAJRDABPNTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c1-3-5-9-30-36-27-11-10-23(16-26(27)32(41)38-30)31(40)37-28(15-22-13-24(33)17-25(34)14-22)29(39)19-35-18-21-8-6-7-20(4-2)12-21/h6-8,10-14,16-17,28-29,35,39H,3-5,9,15,18-19H2,1-2H3,(H,37,40)(H,36,38,41).
What are the key properties of 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide?
2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 4.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-6-carboxamide is sourced from PubChem (CID 136650441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).