1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine

C27H34N6 — CID 146245640

IUPAC1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(NC3CC(N)C3)n2)c1
InChIInChI=1S/C27H34N6/c1-7-19(17-33(5)6)20-9-8-10-21(12-20)26-30-16-25(22(15-29-4)11-18(2)3)27(32-26)31-24-13-23(28)14-24/h7-12,15-17,23-24H,1-2,13-14,28H2,3-6H3,(H,30,31,32)/b19-17+,22-11+,29-15+
InChIKeyGHUAGHOCUUIJHE-WSHKKNGASA-N
MW442.61 g/mol
LogP4.79
Rot. Bonds9

About 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine

1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine (PubChem CID 146245640) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine
PubChem CID146245640
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(NC3CC(N)C3)n2)c1
InChIInChI=1S/C27H34N6/c1-7-19(17-33(5)6)20-9-8-10-21(12-20)26-30-16-25(22(15-29-4)11-18(2)3)27(32-26)31-24-13-23(28)14-24/h7-12,15-17,23-24H,1-2,13-14,28H2,3-6H3,(H,30,31,32)/b19-17+,22-11+,29-15+
InChIKeyGHUAGHOCUUIJHE-WSHKKNGASA-N
XLogP4.79
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine (CID 146245640) is 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(NC3CC(N)C3)n2)c1.
What is the InChIKey of 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The InChIKey is GHUAGHOCUUIJHE-WSHKKNGASA-N. The full InChI is InChI=1S/C27H34N6/c1-7-19(17-33(5)6)20-9-8-10-21(12-20)26-30-16-25(22(15-29-4)11-18(2)3)27(32-26)31-24-13-23(28)14-24/h7-12,15-17,23-24H,1-2,13-14,28H2,3-6H3,(H,30,31,32)/b19-17+,22-11+,29-15+.
What are the key properties of 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 442.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine is sourced from PubChem (CID 146245640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).