1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine

C21H29N5 — CID 90990204

IUPAC1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
SMILESC/N=C(\C)C1=CCCCc2c(NC(CNC)C3=CCCC=C3)ncnc21
InChIInChI=1S/C21H29N5/c1-15(23-3)17-11-7-8-12-18-20(17)24-14-25-21(18)26-19(13-22-2)16-9-5-4-6-10-16/h5,9-11,14,19,22H,4,6-8,12-13H2,1-3H3,(H,24,25,26)/b23-15+
InChIKeyDASCJRYNVSCOIC-HZHRSRAPSA-N
MW351.50 g/mol
LogP3.56
Rot. Bonds6

About 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine

1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine (PubChem CID 90990204) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
PubChem CID90990204
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
SMILESC/N=C(\C)C1=CCCCc2c(NC(CNC)C3=CCCC=C3)ncnc21
InChIInChI=1S/C21H29N5/c1-15(23-3)17-11-7-8-12-18-20(17)24-14-25-21(18)26-19(13-22-2)16-9-5-4-6-10-16/h5,9-11,14,19,22H,4,6-8,12-13H2,1-3H3,(H,24,25,26)/b23-15+
InChIKeyDASCJRYNVSCOIC-HZHRSRAPSA-N
XLogP3.56
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25070909
2-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25071230
4-N-cyclohexyl-6-methyl-2-N-[(1R)-1-phenylethyl]pyrimidine-2,4-diamine
CID 46228436
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 46881855
4-benzyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777262
4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681803
PF-04479745
CID 90644511
4-N-butyl-6-methyl-5-(4-phenylbutyl)pyrimidine-2,4-diamine
CID 135271032
4-N-butyl-6-methyl-5-(5-phenylpentyl)pyrimidine-2,4-diamine
CID 135271042
4-N-butyl-6-methyl-5-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 135271043

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine (CID 90990204) is 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine is C/N=C(\C)C1=CCCCc2c(NC(CNC)C3=CCCC=C3)ncnc21.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The InChIKey is DASCJRYNVSCOIC-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H29N5/c1-15(23-3)17-11-7-8-12-18-20(17)24-14-25-21(18)26-19(13-22-2)16-9-5-4-6-10-16/h5,9-11,14,19,22H,4,6-8,12-13H2,1-3H3,(H,24,25,26)/b23-15+.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine has a molecular weight of 351.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-N-[9-(C,N-dimethylcarbonimidoyl)-6,7-dihydro-5H-cyclohepta[d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 90990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).