(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

C19H26N4OS — CID 7557759

IUPAC(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCC(C)N(CCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O)C(C)C
InChIInChI=1S/C19H26N4OS/c1-13(2)22(14(3)4)10-11-23-18(24)16-8-6-7-9-17(16)21-19(23)25-15(5)12-20/h6-9,13-15H,10-11H2,1-5H3/t15-/m0/s1
InChIKeyHCGZWWBRXZYQOA-HNNXBMFYSA-N
MW358.51 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 7557759) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
PubChem CID7557759
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCC(C)N(CCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O)C(C)C
InChIInChI=1S/C19H26N4OS/c1-13(2)22(14(3)4)10-11-23-18(24)16-8-6-7-9-17(16)21-19(23)25-15(5)12-20/h6-9,13-15H,10-11H2,1-5H3/t15-/m0/s1
InChIKeyHCGZWWBRXZYQOA-HNNXBMFYSA-N
XLogP3.52
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7823907
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-[di(propan-2-yl)amino]ethyl]quinazolin-4-one
CID 30104487
(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
CID 935836
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 16565085
3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 42962229
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (CID 7557759) is (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is CC(C)N(CCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O)C(C)C.
What is the InChIKey of (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is HCGZWWBRXZYQOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-13(2)22(14(3)4)10-11-23-18(24)16-8-6-7-9-17(16)21-19(23)25-15(5)12-20/h6-9,13-15H,10-11H2,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 358.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7557759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).