4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

C24H27N5 — CID 112934815

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESC1=C(CCNc2cc(-c3ccccc3)nc(NCc3ccncc3)n2)CCCC1
InChIInChI=1S/C24H27N5/c1-3-7-19(8-4-1)13-16-26-23-17-22(21-9-5-2-6-10-21)28-24(29-23)27-18-20-11-14-25-15-12-20/h2,5-7,9-12,14-15,17H,1,3-4,8,13,16,18H2,(H2,26,27,28,29)
InChIKeyAPGAJIARBHDWHH-UHFFFAOYSA-N
MW385.52 g/mol
LogP5.45
Rot. Bonds8

About 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112934815) has the molecular formula C24H27N5 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112934815
Molecular FormulaC24H27N5
Molecular Weight385.52 g/mol
Exact Mass385.23
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESC1=C(CCNc2cc(-c3ccccc3)nc(NCc3ccncc3)n2)CCCC1
InChIInChI=1S/C24H27N5/c1-3-7-19(8-4-1)13-16-26-23-17-22(21-9-5-2-6-10-21)28-24(29-23)27-18-20-11-14-25-15-12-20/h2,5-7,9-12,14-15,17H,1,3-4,8,13,16,18H2,(H2,26,27,28,29)
InChIKeyAPGAJIARBHDWHH-UHFFFAOYSA-N
XLogP5.45
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112880224
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934210
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934822
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112935622
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112911199
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880214
4-phenyl-N-(pyridin-4-ylmethyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934103
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112869351
6-phenyl-4-N-(3-phenylpropyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112937291

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 112934815) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is C1=C(CCNc2cc(-c3ccccc3)nc(NCc3ccncc3)n2)CCCC1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is APGAJIARBHDWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5/c1-3-7-19(8-4-1)13-16-26-23-17-22(21-9-5-2-6-10-21)28-24(29-23)27-18-20-11-14-25-15-12-20/h2,5-7,9-12,14-15,17H,1,3-4,8,13,16,18H2,(H2,26,27,28,29).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 385.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112934815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).