N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine

About N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine

N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine (PubChem CID 134502477) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name	N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine
PubChem CID	134502477
Molecular Formula	C25H33N5
Molecular Weight	403.57 g/mol
Exact Mass	403.27
IUPAC Name	N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine
SMILES	C=CN/C=C\C(=C/C(CC)c1cncc(C)c1)c1ccnc(NC2CCCCC2)n1
InChI	InChI=1S/C25H33N5/c1-4-20(22-15-19(3)17-27-18-22)16-21(11-13-26-5-2)24-12-14-28-25(30-24)29-23-9-7-6-8-10-23/h5,11-18,20,23,26H,2,4,6-10H2,1,3H3,(H,28,29,30)/b13-11-,21-16+
InChIKey	SMPKWCMFBMCFCK-WOXKRFSJSA-N
XLogP	5.75
TPSA	62.73 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine (CID 134502477) is N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine is C=CN/C=C\C(=C/C(CC)c1cncc(C)c1)c1ccnc(NC2CCCCC2)n1.

What is the InChIKey of N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine?

The InChIKey is SMPKWCMFBMCFCK-WOXKRFSJSA-N. The full InChI is InChI=1S/C25H33N5/c1-4-20(22-15-19(3)17-27-18-22)16-21(11-13-26-5-2)24-12-14-28-25(30-24)29-23-9-7-6-8-10-23/h5,11-18,20,23,26H,2,4,6-10H2,1,3H3,(H,28,29,30)/b13-11-,21-16+.

What are the key properties of N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine?

N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine has a molecular weight of 403.57 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 134502477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).