N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C23H23N5O5S — CID 71778406

IUPACN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C23H23N5O5S/c29-19(14-5-7-16(8-6-14)27-20(30)15-3-4-15)24-9-10-25-21(31)18-12-26-23(33)28(22(18)32)13-17-2-1-11-34-17/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,24,29)(H,25,31)(H,26,33)(H,27,30)
InChIKeyLBPTZELPSWIPQV-UHFFFAOYSA-N
MW481.53 g/mol
LogP1.15
Rot. Bonds9

About N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 71778406) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID71778406
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C23H23N5O5S/c29-19(14-5-7-16(8-6-14)27-20(30)15-3-4-15)24-9-10-25-21(31)18-12-26-23(33)28(22(18)32)13-17-2-1-11-34-17/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,24,29)(H,25,31)(H,26,33)(H,27,30)
InChIKeyLBPTZELPSWIPQV-UHFFFAOYSA-N
XLogP1.15
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026869
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068
2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026253
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 71778406) is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is LBPTZELPSWIPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c29-19(14-5-7-16(8-6-14)27-20(30)15-3-4-15)24-9-10-25-21(31)18-12-26-23(33)28(22(18)32)13-17-2-1-11-34-17/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,24,29)(H,25,31)(H,26,33)(H,27,30).
What are the key properties of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 71778406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).