N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine

C30H50N6 — CID 143378522

IUPACN-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine
SMILESCC1C=C(NCCC2=CCCCC2)N/C(=N/CC2=CCC(CNCCCNC3CCCCC3)C=C2)N1
InChIInChI=1S/C30H50N6/c1-24-21-29(33-20-17-25-9-4-2-5-10-25)36-30(35-24)34-23-27-15-13-26(14-16-27)22-31-18-8-19-32-28-11-6-3-7-12-28/h9,13,15-16,21,24,26,28,31-33H,2-8,10-12,14,17-20,22-23H2,1H3,(H2,34,35,36)
InChIKeyUWODGKKWEGUTDC-UHFFFAOYSA-N
MW494.77 g/mol
LogP4.65
Rot. Bonds13

About N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine

N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine (PubChem CID 143378522) has the molecular formula C30H50N6 and a molecular weight of 494.77 g/mol. Its IUPAC name is N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine
PubChem CID143378522
Molecular FormulaC30H50N6
Molecular Weight494.77 g/mol
Exact Mass494.41
IUPAC NameN-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine
SMILESCC1C=C(NCCC2=CCCCC2)N/C(=N/CC2=CCC(CNCCCNC3CCCCC3)C=C2)N1
InChIInChI=1S/C30H50N6/c1-24-21-29(33-20-17-25-9-4-2-5-10-25)36-30(35-24)34-23-27-15-13-26(14-16-27)22-31-18-8-19-32-28-11-6-3-7-12-28/h9,13,15-16,21,24,26,28,31-33H,2-8,10-12,14,17-20,22-23H2,1H3,(H2,34,35,36)
InChIKeyUWODGKKWEGUTDC-UHFFFAOYSA-N
XLogP4.65
TPSA72.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine with MolForge

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Related Compounds

1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
CID 123185498
ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane
CID 143181692
1-(4-Aminocyclohex-2-en-1-yl)-2-[6-(4-methylcyclohex-3-en-1-yl)-1,2-dihydropyridin-2-yl]guanidine
CID 173890090
3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine
CID 143181693

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine?
The IUPAC name of N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine (CID 143378522) is N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine.
What is the SMILES notation for N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine?
The canonical SMILES for N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine is CC1C=C(NCCC2=CCCCC2)N/C(=N/CC2=CCC(CNCCCNC3CCCCC3)C=C2)N1.
What is the InChIKey of N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine?
The InChIKey is UWODGKKWEGUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6/c1-24-21-29(33-20-17-25-9-4-2-5-10-25)36-30(35-24)34-23-27-15-13-26(14-16-27)22-31-18-8-19-32-28-11-6-3-7-12-28/h9,13,15-16,21,24,26,28,31-33H,2-8,10-12,14,17-20,22-23H2,1H3,(H2,34,35,36).
What are the key properties of N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine?
N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine has a molecular weight of 494.77 g/mol, XLogP of 4.65, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 143378522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).