N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine

C20H29N3 — CID 137298524

IUPACN-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine
SMILESC=CC(C)/N=C1\NC(=C)N(C(/C=C\C)=C/C=C(\C)CC)C=C1C
InChIInChI=1S/C20H29N3/c1-8-11-19(13-12-15(4)9-2)23-14-16(5)20(22-18(23)7)21-17(6)10-3/h8,10-14,17H,3,7,9H2,1-2,4-6H3,(H,21,22)/b11-8-,15-12+,19-13+
InChIKeyIVARRBOVBFZNLS-VVQFFILNSA-N
MW311.47 g/mol
LogP5.06
Rot. Bonds6

About N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine

N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine (PubChem CID 137298524) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine
PubChem CID137298524
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC NameN-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine
SMILESC=CC(C)/N=C1\NC(=C)N(C(/C=C\C)=C/C=C(\C)CC)C=C1C
InChIInChI=1S/C20H29N3/c1-8-11-19(13-12-15(4)9-2)23-14-16(5)20(22-18(23)7)21-17(6)10-3/h8,10-14,17H,3,7,9H2,1-2,4-6H3,(H,21,22)/b11-8-,15-12+,19-13+
InChIKeyIVARRBOVBFZNLS-VVQFFILNSA-N
XLogP5.06
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine?
The IUPAC name of N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine (CID 137298524) is N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine.
What is the SMILES notation for N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine?
The canonical SMILES for N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine is C=CC(C)/N=C1\NC(=C)N(C(/C=C\C)=C/C=C(\C)CC)C=C1C.
What is the InChIKey of N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine?
The InChIKey is IVARRBOVBFZNLS-VVQFFILNSA-N. The full InChI is InChI=1S/C20H29N3/c1-8-11-19(13-12-15(4)9-2)23-14-16(5)20(22-18(23)7)21-17(6)10-3/h8,10-14,17H,3,7,9H2,1-2,4-6H3,(H,21,22)/b11-8-,15-12+,19-13+.
What are the key properties of N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine?
N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine has a molecular weight of 311.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-methyl-2-methylidene-1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]pyrimidin-4-imine is sourced from PubChem (CID 137298524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).