(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine

C28H43N7 — CID 126519234

IUPAC(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine
SMILESCC/C=C\C=C1\NC(C2=CNC=NC2)NC(NCC2=CCCCN2)C1CC1=CCC(N(C)C)C=C1
InChIInChI=1S/C28H43N7/c1-4-5-6-10-26-25(16-21-11-13-24(14-12-21)35(2)3)28(32-19-23-9-7-8-15-31-23)34-27(33-26)22-17-29-20-30-18-22/h5-6,9-13,17,20,24-25,27-28,31-34H,4,7-8,14-16,18-19H2,1-3H3,(H,29,30)/b6-5-,26-10+
InChIKeyUZORNPUNXUZISR-BOZBKLGISA-N
MW477.70 g/mol
LogP2.88
Rot. Bonds9

About (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine

(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine (PubChem CID 126519234) has the molecular formula C28H43N7 and a molecular weight of 477.70 g/mol. Its IUPAC name is (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine.

Molecular Properties

Compound Name(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine
PubChem CID126519234
Molecular FormulaC28H43N7
Molecular Weight477.70 g/mol
Exact Mass477.36
IUPAC Name(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine
SMILESCC/C=C\C=C1\NC(C2=CNC=NC2)NC(NCC2=CCCCN2)C1CC1=CCC(N(C)C)C=C1
InChIInChI=1S/C28H43N7/c1-4-5-6-10-26-25(16-21-11-13-24(14-12-21)35(2)3)28(32-19-23-9-7-8-15-31-23)34-27(33-26)22-17-29-20-30-18-22/h5-6,9-13,17,20,24-25,27-28,31-34H,4,7-8,14-16,18-19H2,1-3H3,(H,29,30)/b6-5-,26-10+
InChIKeyUZORNPUNXUZISR-BOZBKLGISA-N
XLogP2.88
TPSA75.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine?
The IUPAC name of (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine (CID 126519234) is (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine.
What is the SMILES notation for (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine?
The canonical SMILES for (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine is CC/C=C\C=C1\NC(C2=CNC=NC2)NC(NCC2=CCCCN2)C1CC1=CCC(N(C)C)C=C1.
What is the InChIKey of (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine?
The InChIKey is UZORNPUNXUZISR-BOZBKLGISA-N. The full InChI is InChI=1S/C28H43N7/c1-4-5-6-10-26-25(16-21-11-13-24(14-12-21)35(2)3)28(32-19-23-9-7-8-15-31-23)34-27(33-26)22-17-29-20-30-18-22/h5-6,9-13,17,20,24-25,27-28,31-34H,4,7-8,14-16,18-19H2,1-3H3,(H,29,30)/b6-5-,26-10+.
What are the key properties of (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine?
(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine has a molecular weight of 477.70 g/mol, XLogP of 2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine is sourced from PubChem (CID 126519234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).