1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea

C24H32N6O — CID 137401244

IUPAC1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea
SMILESC=C(/C=C\C(N)=C(/C)N(CCCCCC)C(=O)Nc1cnccn1)c1cnccc1C
InChIInChI=1S/C24H32N6O/c1-5-6-7-8-15-30(24(31)29-23-17-27-13-14-28-23)20(4)22(25)10-9-18(2)21-16-26-12-11-19(21)3/h9-14,16-17H,2,5-8,15,25H2,1,3-4H3,(H,28,29,31)/b10-9-,22-20-
InChIKeyKKGFVKNRWOIETN-VTXWUOQCSA-N
MW420.56 g/mol
LogP5.05
Rot. Bonds10

About 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea

1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea (PubChem CID 137401244) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea
PubChem CID137401244
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea
SMILESC=C(/C=C\C(N)=C(/C)N(CCCCCC)C(=O)Nc1cnccn1)c1cnccc1C
InChIInChI=1S/C24H32N6O/c1-5-6-7-8-15-30(24(31)29-23-17-27-13-14-28-23)20(4)22(25)10-9-18(2)21-16-26-12-11-19(21)3/h9-14,16-17H,2,5-8,15,25H2,1,3-4H3,(H,28,29,31)/b10-9-,22-20-
InChIKeyKKGFVKNRWOIETN-VTXWUOQCSA-N
XLogP5.05
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea with MolForge

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Related Compounds

1,1-dibutyl-3-pyrazin-2-ylurea
CID 108893837
N-pyrazin-2-ylpentanamide
CID 91469646
1-pentyl-3-pyrazin-2-ylurea
CID 110492127
(Z)-2-ethyl-1-(4-methyl-3-pyridinyl)but-2-en-1-one
CID 103447311
4-octoxypyridine-3-carboxylic acid
CID 81226157
1-(4-butylphenyl)-3-pyrazin-2-ylurea
CID 17263249
2-amino-3-methyl-N-pyrazin-2-ylbenzamide
CID 43616017
4-hydrazinyl-N-pentyl-N-propan-2-ylpyridine-3-carboxamide
CID 81255743
4-ethoxy-N-pyrazin-2-ylbutanamide
CID 86794503
1-[3-(dimethylamino)propyl]-3-pyrazin-2-ylurea
CID 110492155
1-(4-methyl-3-pyridinyl)prop-2-en-1-one
CID 112704889
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea?
The IUPAC name of 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea (CID 137401244) is 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea is C=C(/C=C\C(N)=C(/C)N(CCCCCC)C(=O)Nc1cnccn1)c1cnccc1C.
What is the InChIKey of 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea?
The InChIKey is KKGFVKNRWOIETN-VTXWUOQCSA-N. The full InChI is InChI=1S/C24H32N6O/c1-5-6-7-8-15-30(24(31)29-23-17-27-13-14-28-23)20(4)22(25)10-9-18(2)21-16-26-12-11-19(21)3/h9-14,16-17H,2,5-8,15,25H2,1,3-4H3,(H,28,29,31)/b10-9-,22-20-.
What are the key properties of 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea?
1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea has a molecular weight of 420.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-3-amino-6-(4-methyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-1-hexyl-3-pyrazin-2-ylurea is sourced from PubChem (CID 137401244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).