[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine

C23H46N4 — CID 59533653

IUPAC[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine
SMILESCCCCCCCC/C=C\CCCCCCCC1=NCC(CN)(CN)CN1
InChIInChI=1S/C23H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-20-23(18-24,19-25)21-27-22/h9-10H,2-8,11-21,24-25H2,1H3,(H,26,27)/b10-9-
InChIKeyLDOZRDJXJXKHBR-KTKRTIGZSA-N
MW378.65 g/mol
LogP4.93
Rot. Bonds17

About [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine

[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine (PubChem CID 59533653) has the molecular formula C23H46N4 and a molecular weight of 378.65 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine
PubChem CID59533653
Molecular FormulaC23H46N4
Molecular Weight378.65 g/mol
Exact Mass378.37
IUPAC Name[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine
SMILESCCCCCCCC/C=C\CCCCCCCC1=NCC(CN)(CN)CN1
InChIInChI=1S/C23H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-20-23(18-24,19-25)21-27-22/h9-10H,2-8,11-21,24-25H2,1H3,(H,26,27)/b10-9-
InChIKeyLDOZRDJXJXKHBR-KTKRTIGZSA-N
XLogP4.93
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 66957865
undec-2-en-1-amine;hydrochloride
CID 173326659
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine?
The IUPAC name of [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine (CID 59533653) is [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine.
What is the SMILES notation for [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine?
The canonical SMILES for [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine is CCCCCCCC/C=C\CCCCCCCC1=NCC(CN)(CN)CN1.
What is the InChIKey of [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine?
The InChIKey is LDOZRDJXJXKHBR-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-20-23(18-24,19-25)21-27-22/h9-10H,2-8,11-21,24-25H2,1H3,(H,26,27)/b10-9-.
What are the key properties of [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine?
[5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine has a molecular weight of 378.65 g/mol, XLogP of 4.93, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-[(Z)-heptadec-8-enyl]-4,6-dihydro-1H-pyrimidin-5-yl]methanamine is sourced from PubChem (CID 59533653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).