N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C29H31N7O3 — CID 118622478

IUPACN-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESC[C@@H](NC(=O)Nc1ccn(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)c(=O)n1)c1ccccc1
InChIInChI=1S/C29H31N7O3/c1-21(23-12-6-3-7-13-23)30-28(38)32-25-17-19-36(29(39)33-25)18-9-8-14-24-15-16-26(35-34-24)31-27(37)20-22-10-4-2-5-11-22/h2-7,10-13,15-17,19,21H,8-9,14,18,20H2,1H3,(H,31,35,37)(H2,30,32,33,38,39)/t21-/m1/s1
InChIKeyALUSPZXEYKIAEH-OAQYLSRUSA-N
MW525.61 g/mol
LogP4.12
Rot. Bonds11

About N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 118622478) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID118622478
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC NameN-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESC[C@@H](NC(=O)Nc1ccn(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)c(=O)n1)c1ccccc1
InChIInChI=1S/C29H31N7O3/c1-21(23-12-6-3-7-13-23)30-28(38)32-25-17-19-36(29(39)33-25)18-9-8-14-24-15-16-26(35-34-24)31-27(37)20-22-10-4-2-5-11-22/h2-7,10-13,15-17,19,21H,8-9,14,18,20H2,1H3,(H,31,35,37)(H2,30,32,33,38,39)/t21-/m1/s1
InChIKeyALUSPZXEYKIAEH-OAQYLSRUSA-N
XLogP4.12
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[6-(1-phenylethylamino)pyridazin-3-yl]acetamide
CID 113041186
N-(6-ethylpyridazin-3-yl)-2-phenylacetamide
CID 123748541
2-(4-methylphenyl)-N-[6-(1-phenylethylamino)pyridazin-3-yl]acetamide
CID 113041210
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793
2-(3,4-dimethoxyphenyl)-N-[6-(1-phenylethylamino)pyridazin-3-yl]acetamide
CID 113041197
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 74982605
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
2-phenyl-N-[5-(1-phenylethylamino)-2-pyridinyl]acetamide
CID 113026808
N-[6-(1-phenylethylamino)pyridazin-3-yl]pentanamide
CID 113041159
N-(6-butylpyridazin-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 163437917
2-methyl-N-[6-(1-phenylethylamino)pyridazin-3-yl]propanamide
CID 113041157
1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate
CID 74982800

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 118622478) is N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is C[C@@H](NC(=O)Nc1ccn(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is ALUSPZXEYKIAEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-21(23-12-6-3-7-13-23)30-28(38)32-25-17-19-36(29(39)33-25)18-9-8-14-24-15-16-26(35-34-24)31-27(37)20-22-10-4-2-5-11-22/h2-7,10-13,15-17,19,21H,8-9,14,18,20H2,1H3,(H,31,35,37)(H2,30,32,33,38,39)/t21-/m1/s1.
What are the key properties of N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 525.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-oxo-4-[[(1R)-1-phenylethyl]carbamoylamino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 118622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).