CID 162381502

C12H18BN5O — CID 162381502

IUPAC—
SMILES[B]c1nn(C)c(NCCCN2CCOCC2)c1C#N
InChIInChI=1S/C12H18BN5O/c1-17-12(10(9-14)11(13)16-17)15-3-2-4-18-5-7-19-8-6-18/h15H,2-8H2,1H3
InChIKeyBLQGXTGSUKRRBT-UHFFFAOYSA-N
MW259.12 g/mol
LogP-0.78
Rot. Bonds5

About CID 162381502

CID 162381502 (PubChem CID 162381502) has the molecular formula C12H18BN5O and a molecular weight of 259.12 g/mol.

Molecular Properties

Compound NameCID 162381502
PubChem CID162381502
Molecular FormulaC12H18BN5O
Molecular Weight259.12 g/mol
Exact Mass259.16
IUPAC Name—
SMILES[B]c1nn(C)c(NCCCN2CCOCC2)c1C#N
InChIInChI=1S/C12H18BN5O/c1-17-12(10(9-14)11(13)16-17)15-3-2-4-18-5-7-19-8-6-18/h15H,2-8H2,1H3
InChIKeyBLQGXTGSUKRRBT-UHFFFAOYSA-N
XLogP-0.78
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 162381502 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

9-methyl-5-(3-morpholin-4-ylpropylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;dihydrochloride
CID 45371073
2,4-dimethyl-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 162638269
2,4,5-trichloro-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 36662494
6-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543599
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157189
4-amino-6-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 76506743
4-amino-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 146673965
5-[(3-morpholin-4-ylpropylamino)methyl]thiophene-2-carbonitrile
CID 115675326
5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758377
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 20997604

Frequently Asked Questions

What is the IUPAC name of CID 162381502?
The IUPAC name of CID 162381502 (CID 162381502) is not available.
What is the SMILES notation for CID 162381502?
The canonical SMILES for CID 162381502 is [B]c1nn(C)c(NCCCN2CCOCC2)c1C#N.
What is the InChIKey of CID 162381502?
The InChIKey is BLQGXTGSUKRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN5O/c1-17-12(10(9-14)11(13)16-17)15-3-2-4-18-5-7-19-8-6-18/h15H,2-8H2,1H3.
What are the key properties of CID 162381502?
CID 162381502 has a molecular weight of 259.12 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381502 is sourced from PubChem (CID 162381502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).