[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

C17H17ClN4O3 — CID 118574010

IUPAC[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
SMILESN#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25)
InChIKeyGFICQRUUPDNGMC-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.07
Rot. Bonds6

About [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (PubChem CID 118574010) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.

Molecular Properties

Compound Name[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
PubChem CID118574010
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
SMILESN#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25)
InChIKeyGFICQRUUPDNGMC-UHFFFAOYSA-N
XLogP3.07
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 118576464
5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile
CID 144977672
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 154441418
[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422285
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]-N,N-dimethylpropanamide
CID 118574062

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The IUPAC name of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (CID 118574010) is [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.
What is the SMILES notation for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The canonical SMILES for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is N#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The InChIKey is GFICQRUUPDNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25).
What are the key properties of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid has a molecular weight of 360.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is sourced from PubChem (CID 118574010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).