1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine

C24H47N5 — CID 176545223

IUPAC1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine
SMILES[H]/N=C(\N)NCCCCN1CCCN=C1CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C24H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27-20-17-22-29(23)21-16-15-19-28-24(25)26/h7-8H,2-6,9-22H2,1H3,(H4,25,26,28)/b8-7-
InChIKeyWLSNHNQRGMOTCS-FPLPWBNLSA-N
MW405.68 g/mol
LogP5.61
Rot. Bonds18

About 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine

1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine (PubChem CID 176545223) has the molecular formula C24H47N5 and a molecular weight of 405.68 g/mol. Its IUPAC name is 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine
PubChem CID176545223
Molecular FormulaC24H47N5
Molecular Weight405.68 g/mol
Exact Mass405.38
IUPAC Name1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine
SMILES[H]/N=C(\N)NCCCCN1CCCN=C1CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C24H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27-20-17-22-29(23)21-16-15-19-28-24(25)26/h7-8H,2-6,9-22H2,1H3,(H4,25,26,28)/b8-7-
InChIKeyWLSNHNQRGMOTCS-FPLPWBNLSA-N
XLogP5.61
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine?
The IUPAC name of 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine (CID 176545223) is 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine?
The canonical SMILES for 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine is [H]/N=C(\N)NCCCCN1CCCN=C1CCCCCCC/C=C\CCCCCC.
What is the InChIKey of 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine?
The InChIKey is WLSNHNQRGMOTCS-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27-20-17-22-29(23)21-16-15-19-28-24(25)26/h7-8H,2-6,9-22H2,1H3,(H4,25,26,28)/b8-7-.
What are the key properties of 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine?
1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine has a molecular weight of 405.68 g/mol, XLogP of 5.61, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(Z)-pentadec-8-enyl]-5,6-dihydro-4H-pyrimidin-1-yl]butyl]guanidine is sourced from PubChem (CID 176545223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).