4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C20H22F2N6O4 — CID 154650406

IUPAC4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(C=O)c(F)c3)c(=O)n2)CC1
InChIInChI=1S/C20H22F2N6O4/c1-20(2,23)17(30)26-5-7-27(8-6-26)18(31)24-16-3-4-28(19(32)25-16)12-9-14(21)13(11-29)15(22)10-12/h3-4,9-11H,5-8,23H2,1-2H3,(H,24,25,31,32)
InChIKeyDTFDTNKOYNESQS-UHFFFAOYSA-N
MW448.43 g/mol
LogP0.74
Rot. Bonds4

About 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154650406) has the molecular formula C20H22F2N6O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154650406
Molecular FormulaC20H22F2N6O4
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(C=O)c(F)c3)c(=O)n2)CC1
InChIInChI=1S/C20H22F2N6O4/c1-20(2,23)17(30)26-5-7-27(8-6-26)18(31)24-16-3-4-28(19(32)25-16)12-9-14(21)13(11-29)15(22)10-12/h3-4,9-11H,5-8,23H2,1-2H3,(H,24,25,31,32)
InChIKeyDTFDTNKOYNESQS-UHFFFAOYSA-N
XLogP0.74
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 24945594
1-(3-Fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945680
4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
CID 166632766
4-(4-formylphenyl)-3-oxo-N-phenylpiperazine-1-carboxamide
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1-(3,4-Difluorophenyl)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 76324269
N-[4,4-bis(trifluoromethyl)-2-(4-fluorophenyl)-4,5-dihydro-1-methyl-1H-imidazol-5-yl]-4-(1-piperidinyl) benzamide
CID 15294914
1-(4-Fluorophenyl)-3-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]urea
CID 24945595
N-(4-carbamoyl-3-fluorophenyl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide
CID 59486283
N-(4-carbamoylphenyl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide
CID 59486298
1-(4-Fluorophenyl)-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 59660622
N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689632

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154650406) is 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(C=O)c(F)c3)c(=O)n2)CC1.
What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is DTFDTNKOYNESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4/c1-20(2,23)17(30)26-5-7-27(8-6-26)18(31)24-16-3-4-28(19(32)25-16)12-9-14(21)13(11-29)15(22)10-12/h3-4,9-11H,5-8,23H2,1-2H3,(H,24,25,31,32).
What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 448.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropanoyl)-N-[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154650406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).