N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide

C33H39N5O4 — CID 143677528

IUPACN-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide
SMILESCCCc1nc(CC)n(-c2cccc(C(C)(N)O)c2)c(=O)c1Cc1ccc(C2=CCCC=C2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C33H39N5O4/c1-5-10-29-28(32(40)38(30(6-2)36-29)25-12-9-11-24(20-25)33(3,34)41)19-22-15-17-23(18-16-22)26-13-7-8-14-27(26)31(35-21-39)37-42-4/h9,11-18,20-21,41H,5-8,10,19,34H2,1-4H3,(H,35,37,39)
InChIKeyFYRNGZCLQAKSMA-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.27
Rot. Bonds11

About N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide

N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide (PubChem CID 143677528) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide
PubChem CID143677528
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide
SMILESCCCc1nc(CC)n(-c2cccc(C(C)(N)O)c2)c(=O)c1Cc1ccc(C2=CCCC=C2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C33H39N5O4/c1-5-10-29-28(32(40)38(30(6-2)36-29)25-12-9-11-24(20-25)33(3,34)41)19-22-15-17-23(18-16-22)26-13-7-8-14-27(26)31(35-21-39)37-42-4/h9,11-18,20-21,41H,5-8,10,19,34H2,1-4H3,(H,35,37,39)
InChIKeyFYRNGZCLQAKSMA-UHFFFAOYSA-N
XLogP4.27
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide?
The IUPAC name of N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide (CID 143677528) is N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide is CCCc1nc(CC)n(-c2cccc(C(C)(N)O)c2)c(=O)c1Cc1ccc(C2=CCCC=C2/C(=N/OC)NC=O)cc1.
What is the InChIKey of N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide?
The InChIKey is FYRNGZCLQAKSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-5-10-29-28(32(40)38(30(6-2)36-29)25-12-9-11-24(20-25)33(3,34)41)19-22-15-17-23(18-16-22)26-13-7-8-14-27(26)31(35-21-39)37-42-4/h9,11-18,20-21,41H,5-8,10,19,34H2,1-4H3,(H,35,37,39).
What are the key properties of N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide?
N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide has a molecular weight of 569.71 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide is sourced from PubChem (CID 143677528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).