2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine

C19H24N6 — CID 174104492

IUPAC2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)CCCCC3N)n1
InChIInChI=1S/C19H24N6/c1-22-12-15(11-20)24-19-23-9-8-18(25-19)14-6-7-16-13(10-14)4-2-3-5-17(16)21/h6-12,17H,2-5,20-21H2,1H3,(H,23,24,25)/b15-11?,22-12+
InChIKeyMZEODTRKNSIDIR-FQMBPZNMSA-N
MW336.44 g/mol
LogP2.78
Rot. Bonds4

About 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine

2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine (PubChem CID 174104492) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
PubChem CID174104492
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)CCCCC3N)n1
InChIInChI=1S/C19H24N6/c1-22-12-15(11-20)24-19-23-9-8-18(25-19)14-6-7-16-13(10-14)4-2-3-5-17(16)21/h6-12,17H,2-5,20-21H2,1H3,(H,23,24,25)/b15-11?,22-12+
InChIKeyMZEODTRKNSIDIR-FQMBPZNMSA-N
XLogP2.78
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The IUPAC name of 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine (CID 174104492) is 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The canonical SMILES for 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine is C/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)CCCCC3N)n1.
What is the InChIKey of 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The InChIKey is MZEODTRKNSIDIR-FQMBPZNMSA-N. The full InChI is InChI=1S/C19H24N6/c1-22-12-15(11-20)24-19-23-9-8-18(25-19)14-6-7-16-13(10-14)4-2-3-5-17(16)21/h6-12,17H,2-5,20-21H2,1H3,(H,23,24,25)/b15-11?,22-12+.
What are the key properties of 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine has a molecular weight of 336.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 174104492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).