4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile

C31H32Cl2N8O2 — CID 118576464

IUPAC4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
SMILESN#CCCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O.N#CCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C16H17ClN4O.C15H15ClN4O/c17-11-4-3-5-12-13(11)16(22)21(9-2-1-8-18)15(20-12)14(19)10-6-7-10;16-10-3-1-4-11-12(10)15(21)20(8-2-7-17)14(19-11)13(18)9-5-6-9/h3-5,10,14H,1-2,6-7,9,19H2;1,3-4,9,13H,2,5-6,8,18H2
InChIKeyFFJVAOBSICGGHA-UHFFFAOYSA-N
MW619.56 g/mol
LogP5.14
Rot. Bonds9

About 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile

4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile (PubChem CID 118576464) has the molecular formula C31H32Cl2N8O2 and a molecular weight of 619.56 g/mol. Its IUPAC name is 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile.

Molecular Properties

Compound Name4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
PubChem CID118576464
Molecular FormulaC31H32Cl2N8O2
Molecular Weight619.56 g/mol
Exact Mass618.20
IUPAC Name4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
SMILESN#CCCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O.N#CCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C16H17ClN4O.C15H15ClN4O/c17-11-4-3-5-12-13(11)16(22)21(9-2-1-8-18)15(20-12)14(19)10-6-7-10;16-10-3-1-4-11-12(10)15(21)20(8-2-7-17)14(19-11)13(18)9-5-6-9/h3-5,10,14H,1-2,6-7,9,19H2;1,3-4,9,13H,2,5-6,8,18H2
InChIKeyFFJVAOBSICGGHA-UHFFFAOYSA-N
XLogP5.14
TPSA169.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 118574010
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile
CID 144977672
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 118572384
4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide
CID 118573638
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]-N,N-dimethylpropanamide
CID 118574062
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one
CID 118576091
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?
The IUPAC name of 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) is 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile.
What is the SMILES notation for 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?
The canonical SMILES for 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile is N#CCCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O.N#CCCn1c(C(N)C2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?
The InChIKey is FFJVAOBSICGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O.C15H15ClN4O/c17-11-4-3-5-12-13(11)16(22)21(9-2-1-8-18)15(20-12)14(19)10-6-7-10;16-10-3-1-4-11-12(10)15(21)20(8-2-7-17)14(19-11)13(18)9-5-6-9/h3-5,10,14H,1-2,6-7,9,19H2;1,3-4,9,13H,2,5-6,8,18H2.
What are the key properties of 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?
4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile has a molecular weight of 619.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile is sourced from PubChem (CID 118576464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).