2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

C20H15F3N4O — CID 118677698

IUPAC2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1cccc2nc([C@@H](N)C3CC3)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12
InChIInChI=1S/C20H15F3N4O/c21-13-6-12(18(22)23)7-14(8-13)27-19(17(25)10-4-5-10)26-15-3-1-2-11(9-24)16(15)20(27)28/h1-3,6-8,10,17-18H,4-5,25H2/t17-/m0/s1
InChIKeyVSUIPJXUWDQFBR-KRWDZBQOSA-N
MW384.36 g/mol
LogP3.74
Rot. Bonds4

About 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (PubChem CID 118677698) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
PubChem CID118677698
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1cccc2nc([C@@H](N)C3CC3)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12
InChIInChI=1S/C20H15F3N4O/c21-13-6-12(18(22)23)7-14(8-13)27-19(17(25)10-4-5-10)26-15-3-1-2-11(9-24)16(15)20(27)28/h1-3,6-8,10,17-18H,4-5,25H2/t17-/m0/s1
InChIKeyVSUIPJXUWDQFBR-KRWDZBQOSA-N
XLogP3.74
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237660
2-(1-aminopropyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoroquinazolin-4-one
CID 90235239
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237046
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile
CID 150598417
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
CID 118677845
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (CID 118677698) is 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is N#Cc1cccc2nc([C@@H](N)C3CC3)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The InChIKey is VSUIPJXUWDQFBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-13-6-12(18(22)23)7-14(8-13)27-19(17(25)10-4-5-10)26-15-3-1-2-11(9-24)16(15)20(27)28/h1-3,6-8,10,17-18H,4-5,25H2/t17-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile has a molecular weight of 384.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 118677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).