(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

C25H22F2N4O4 — CID 177351762

IUPAC(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCOc1cccc2[nH]c(=O)n([C@H](Cc3cccnc3)C(=O)N[C@H](C)c3ccc(F)cc3F)c(=O)c12
InChIInChI=1S/C25H22F2N4O4/c1-14(17-9-8-16(26)12-18(17)27)29-23(32)20(11-15-5-4-10-28-13-15)31-24(33)22-19(30-25(31)34)6-3-7-21(22)35-2/h3-10,12-14,20H,11H2,1-2H3,(H,29,32)(H,30,34)/t14-,20-/m1/s1
InChIKeyKUCWHEQYXINCQG-JLTOFOAXSA-N
MW480.47 g/mol
LogP3.03
Rot. Bonds7

About (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (PubChem CID 177351762) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
PubChem CID177351762
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCOc1cccc2[nH]c(=O)n([C@H](Cc3cccnc3)C(=O)N[C@H](C)c3ccc(F)cc3F)c(=O)c12
InChIInChI=1S/C25H22F2N4O4/c1-14(17-9-8-16(26)12-18(17)27)29-23(32)20(11-15-5-4-10-28-13-15)31-24(33)22-19(30-25(31)34)6-3-7-21(22)35-2/h3-10,12-14,20H,11H2,1-2H3,(H,29,32)(H,30,34)/t14-,20-/m1/s1
InChIKeyKUCWHEQYXINCQG-JLTOFOAXSA-N
XLogP3.03
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
CID 177351572
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
CID 177352009
(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(4-fluorophenyl)-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177352077
(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
CID 177351428
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351739
(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351657
3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177352112
(2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351909
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide
CID 177351831
5-methoxy-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 117261068
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351610
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide
CID 171496953

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The IUPAC name of (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (CID 177351762) is (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is COc1cccc2[nH]c(=O)n([C@H](Cc3cccnc3)C(=O)N[C@H](C)c3ccc(F)cc3F)c(=O)c12.
What is the InChIKey of (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The InChIKey is KUCWHEQYXINCQG-JLTOFOAXSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-14(17-9-8-16(26)12-18(17)27)29-23(32)20(11-15-5-4-10-28-13-15)31-24(33)22-19(30-25(31)34)6-3-7-21(22)35-2/h3-10,12-14,20H,11H2,1-2H3,(H,29,32)(H,30,34)/t14-,20-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
(2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide has a molecular weight of 480.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(5-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 177351762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).