5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine

C20H30N4 — CID 134365051

IUPAC5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine
SMILESC=C(/C=C\C(=C/C)C1CCN(C)CC1)Nc1ncc(CC)c(C)n1
InChIInChI=1S/C20H30N4/c1-6-17(19-10-12-24(5)13-11-19)9-8-15(3)22-20-21-14-18(7-2)16(4)23-20/h6,8-9,14,19H,3,7,10-13H2,1-2,4-5H3,(H,21,22,23)/b9-8-,17-6+
InChIKeyAPEFGNHEHJYGKR-JMHSHEGOSA-N
MW326.49 g/mol
LogP4.12
Rot. Bonds6

About 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine

5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine (PubChem CID 134365051) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine
PubChem CID134365051
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine
SMILESC=C(/C=C\C(=C/C)C1CCN(C)CC1)Nc1ncc(CC)c(C)n1
InChIInChI=1S/C20H30N4/c1-6-17(19-10-12-24(5)13-11-19)9-8-15(3)22-20-21-14-18(7-2)16(4)23-20/h6,8-9,14,19H,3,7,10-13H2,1-2,4-5H3,(H,21,22,23)/b9-8-,17-6+
InChIKeyAPEFGNHEHJYGKR-JMHSHEGOSA-N
XLogP4.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine (CID 134365051) is 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine is C=C(/C=C\C(=C/C)C1CCN(C)CC1)Nc1ncc(CC)c(C)n1.
What is the InChIKey of 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine?
The InChIKey is APEFGNHEHJYGKR-JMHSHEGOSA-N. The full InChI is InChI=1S/C20H30N4/c1-6-17(19-10-12-24(5)13-11-19)9-8-15(3)22-20-21-14-18(7-2)16(4)23-20/h6,8-9,14,19H,3,7,10-13H2,1-2,4-5H3,(H,21,22,23)/b9-8-,17-6+.
What are the key properties of 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine?
5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine has a molecular weight of 326.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-N-[(3Z,5Z)-5-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 134365051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).