2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile

C13H18BN5 — CID 153358442

IUPAC2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile
SMILESCC1CN(c2ncc3c(n2)CCB(C#N)C3)CCN1
InChIInChI=1S/C13H18BN5/c1-10-8-19(5-4-16-10)13-17-7-11-6-14(9-15)3-2-12(11)18-13/h7,10,16H,2-6,8H2,1H3
InChIKeyYABQNDLQRSFNPE-UHFFFAOYSA-N
MW255.13 g/mol
LogP0.47
Rot. Bonds1

About 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile

2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile (PubChem CID 153358442) has the molecular formula C13H18BN5 and a molecular weight of 255.13 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile
PubChem CID153358442
Molecular FormulaC13H18BN5
Molecular Weight255.13 g/mol
Exact Mass255.17
IUPAC Name2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile
SMILESCC1CN(c2ncc3c(n2)CCB(C#N)C3)CCN1
InChIInChI=1S/C13H18BN5/c1-10-8-19(5-4-16-10)13-17-7-11-6-14(9-15)3-2-12(11)18-13/h7,10,16H,2-6,8H2,1H3
InChIKeyYABQNDLQRSFNPE-UHFFFAOYSA-N
XLogP0.47
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 153358400
2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 153358315
5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine
CID 116648329
5-methyl-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
CID 104977378
5-bromo-4-methyl-2-[(3R)-3-methylpiperazin-1-yl]pyrimidine
CID 122620941
[(2S)-4-(5,6,7,8-tetrahydroquinazolin-2-yl)piperazin-2-yl]methanol
CID 160884465
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166704442
4-methyl-2-(3-methylpiperazin-1-yl)pyrimidine;hydrochloride
CID 71639412
2-(3-methylpiperazin-1-yl)-5-phenylpyrimidine
CID 116976426
4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
CID 96913861
2-(3-methylpiperazin-1-yl)-5-pyridin-2-ylpyrimidine
CID 116976436
5-[(3S)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
CID 104977608

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile (CID 153358442) is 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile is CC1CN(c2ncc3c(n2)CCB(C#N)C3)CCN1.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile?
The InChIKey is YABQNDLQRSFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN5/c1-10-8-19(5-4-16-10)13-17-7-11-6-14(9-15)3-2-12(11)18-13/h7,10,16H,2-6,8H2,1H3.
What are the key properties of 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile?
2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile has a molecular weight of 255.13 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-7,8-dihydro-5H-borinino[4,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 153358442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).