N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide

C33H40N4O4 — CID 143886368

IUPACN-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide
SMILESC/C=C(C(=C/CC)\c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc(OC)cc3)c2=O)cc1)/C(=N/OC)NC=O
InChIInChI=1S/C33H40N4O4/c1-7-10-12-31-30(33(39)37(23(4)35-31)26-17-19-27(40-5)20-18-26)21-24-13-15-25(16-14-24)29(11-8-2)28(9-3)32(34-22-38)36-41-6/h9,11,13-20,22H,7-8,10,12,21H2,1-6H3,(H,34,36,38)/b28-9+,29-11-
InChIKeyFYBFLTSINDPZNM-RUPRLSTQSA-N
MW556.71 g/mol
LogP5.93
Rot. Bonds13

About N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide

N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide (PubChem CID 143886368) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide
PubChem CID143886368
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide
SMILESC/C=C(C(=C/CC)\c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc(OC)cc3)c2=O)cc1)/C(=N/OC)NC=O
InChIInChI=1S/C33H40N4O4/c1-7-10-12-31-30(33(39)37(23(4)35-31)26-17-19-27(40-5)20-18-26)21-24-13-15-25(16-14-24)29(11-8-2)28(9-3)32(34-22-38)36-41-6/h9,11,13-20,22H,7-8,10,12,21H2,1-6H3,(H,34,36,38)/b28-9+,29-11-
InChIKeyFYBFLTSINDPZNM-RUPRLSTQSA-N
XLogP5.93
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide?
The IUPAC name of N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide (CID 143886368) is N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide is C/C=C(C(=C/CC)\c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc(OC)cc3)c2=O)cc1)/C(=N/OC)NC=O.
What is the InChIKey of N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide?
The InChIKey is FYBFLTSINDPZNM-RUPRLSTQSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-7-10-12-31-30(33(39)37(23(4)35-31)26-17-19-27(40-5)20-18-26)21-24-13-15-25(16-14-24)29(11-8-2)28(9-3)32(34-22-38)36-41-6/h9,11,13-20,22H,7-8,10,12,21H2,1-6H3,(H,34,36,38)/b28-9+,29-11-.
What are the key properties of N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide?
N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide has a molecular weight of 556.71 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[(2E,4Z)-4-[4-[[4-butyl-1-(4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]hepta-2,4-dien-3-yl]-N-methoxycarbonimidoyl]formamide is sourced from PubChem (CID 143886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).