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

C25H24FN5O5 — CID 121026869

IUPACN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H24FN5O5/c26-20-4-2-1-3-17(20)14-31-24(35)19(13-29-25(31)36)23(34)28-12-11-27-21(32)15-7-9-18(10-8-15)30-22(33)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2,(H,27,32)(H,28,34)(H,29,36)(H,30,33)
InChIKeyYYGUQRPVEJJAFT-UHFFFAOYSA-N
MW493.50 g/mol
LogP1.23
Rot. Bonds9

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

N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026869) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026869
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H24FN5O5/c26-20-4-2-1-3-17(20)14-31-24(35)19(13-29-25(31)36)23(34)28-12-11-27-21(32)15-7-9-18(10-8-15)30-22(33)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2,(H,27,32)(H,28,34)(H,29,36)(H,30,33)
InChIKeyYYGUQRPVEJJAFT-UHFFFAOYSA-N
XLogP1.23
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778406
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026774
N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026748
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-(3-bromophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026754
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026900
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 71778419

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026869) is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YYGUQRPVEJJAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c26-20-4-2-1-3-17(20)14-31-24(35)19(13-29-25(31)36)23(34)28-12-11-27-21(32)15-7-9-18(10-8-15)30-22(33)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2,(H,27,32)(H,28,34)(H,29,36)(H,30,33).
What are the key properties of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 493.50 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).