2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid

C18H21ClF2N4O3 — CID 118578358

IUPAC2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)F)CC1
InChIInChI=1S/C18H21ClF2N4O3/c19-12-2-1-3-13-16(12)17(26)25(15(23-13)4-7-22-18(27)28)11-5-8-24(9-6-11)10-14(20)21/h1-3,11,14,22H,4-10H2,(H,27,28)
InChIKeyGXBSLLCHCXLYLO-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.76
Rot. Bonds6

About 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid

2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 118578358) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID118578358
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Name2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)F)CC1
InChIInChI=1S/C18H21ClF2N4O3/c19-12-2-1-3-13-16(12)17(26)25(15(23-13)4-7-22-18(27)28)11-5-8-24(9-6-11)10-14(20)21/h1-3,11,14,22H,4-10H2,(H,27,28)
InChIKeyGXBSLLCHCXLYLO-UHFFFAOYSA-N
XLogP2.76
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
2-[5-chloro-3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90237261
5-chloro-2-ethyl-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 144977778
[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid
CID 175511948
tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
CID 118578140
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118578345
[1-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 118578192
[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 118578130
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 118578358) is 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is O=C(O)NCCc1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)F)CC1.
What is the InChIKey of 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is GXBSLLCHCXLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c19-12-2-1-3-13-16(12)17(26)25(15(23-13)4-7-22-18(27)28)11-5-8-24(9-6-11)10-14(20)21/h1-3,11,14,22H,4-10H2,(H,27,28).
What are the key properties of 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid?
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 414.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).