2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide

C28H46N6O — CID 144944254

IUPAC2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESC/C=C\C(=C/CC)N1CCC(CNC(=O)c2cnc(NCCCC)nc2NC2CCCCC2)CC1
InChIInChI=1S/C28H46N6O/c1-4-7-17-29-28-31-21-25(26(33-28)32-23-13-9-8-10-14-23)27(35)30-20-22-15-18-34(19-16-22)24(11-5-2)12-6-3/h5,11-12,21-23H,4,6-10,13-20H2,1-3H3,(H,30,35)(H2,29,31,32,33)/b11-5-,24-12+
InChIKeyVWVZEXSGHIRPPL-METPSSNMSA-N
MW482.72 g/mol
LogP5.74
Rot. Bonds12

About 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide

2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 144944254) has the molecular formula C28H46N6O and a molecular weight of 482.72 g/mol. Its IUPAC name is 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
PubChem CID144944254
Molecular FormulaC28H46N6O
Molecular Weight482.72 g/mol
Exact Mass482.37
IUPAC Name2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESC/C=C\C(=C/CC)N1CCC(CNC(=O)c2cnc(NCCCC)nc2NC2CCCCC2)CC1
InChIInChI=1S/C28H46N6O/c1-4-7-17-29-28-31-21-25(26(33-28)32-23-13-9-8-10-14-23)27(35)30-20-22-15-18-34(19-16-22)24(11-5-2)12-6-3/h5,11-12,21-23H,4,6-10,13-20H2,1-3H3,(H,30,35)(H2,29,31,32,33)/b11-5-,24-12+
InChIKeyVWVZEXSGHIRPPL-METPSSNMSA-N
XLogP5.74
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide (CID 144944254) is 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide is C/C=C\C(=C/CC)N1CCC(CNC(=O)c2cnc(NCCCC)nc2NC2CCCCC2)CC1.
What is the InChIKey of 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is VWVZEXSGHIRPPL-METPSSNMSA-N. The full InChI is InChI=1S/C28H46N6O/c1-4-7-17-29-28-31-21-25(26(33-28)32-23-13-9-8-10-14-23)27(35)30-20-22-15-18-34(19-16-22)24(11-5-2)12-6-3/h5,11-12,21-23H,4,6-10,13-20H2,1-3H3,(H,30,35)(H2,29,31,32,33)/b11-5-,24-12+.
What are the key properties of 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 482.72 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 144944254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).