5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine

C23H27N6OP — CID 130319137

IUPAC5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC2=CC=CC=CC2)cc1)c1c(N)ncnc1NC1CCCN(P)C1
InChIInChI=1S/C23H27N6OP/c24-21(16-9-11-19(12-10-16)30-18-7-3-1-2-4-8-18)20-22(25)26-15-27-23(20)28-17-6-5-13-29(31)14-17/h1-4,7,9-12,15,17,24H,5-6,8,13-14,31H2,(H3,25,26,27,28)/b24-21+
InChIKeyCLDRLUGIVMPAHG-DARPEHSRSA-N
MW434.48 g/mol
LogP3.92
Rot. Bonds6

About 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine

5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine (PubChem CID 130319137) has the molecular formula C23H27N6OP and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine
PubChem CID130319137
Molecular FormulaC23H27N6OP
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC2=CC=CC=CC2)cc1)c1c(N)ncnc1NC1CCCN(P)C1
InChIInChI=1S/C23H27N6OP/c24-21(16-9-11-19(12-10-16)30-18-7-3-1-2-4-8-18)20-22(25)26-15-27-23(20)28-17-6-5-13-29(31)14-17/h1-4,7,9-12,15,17,24H,5-6,8,13-14,31H2,(H3,25,26,27,28)/b24-21+
InChIKeyCLDRLUGIVMPAHG-DARPEHSRSA-N
XLogP3.92
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine 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

3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine (CID 130319137) is 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(OC2=CC=CC=CC2)cc1)c1c(N)ncnc1NC1CCCN(P)C1.
What is the InChIKey of 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine?
The InChIKey is CLDRLUGIVMPAHG-DARPEHSRSA-N. The full InChI is InChI=1S/C23H27N6OP/c24-21(16-9-11-19(12-10-16)30-18-7-3-1-2-4-8-18)20-22(25)26-15-27-23(20)28-17-6-5-13-29(31)14-17/h1-4,7,9-12,15,17,24H,5-6,8,13-14,31H2,(H3,25,26,27,28)/b24-21+.
What are the key properties of 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine?
5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine has a molecular weight of 434.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 130319137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).