2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C17H20FN5O4 — CID 135601685

IUPAC2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)CC(=O)NCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O4/c1-23(2)9-13(24)19-8-12-21-14(15(25)17(27)22-12)16(26)20-7-10-3-5-11(18)6-4-10/h3-6,25H,7-9H2,1-2H3,(H,19,24)(H,20,26)(H,21,22,27)
InChIKeyBNNBYNHAYROYKM-UHFFFAOYSA-N
MW377.38 g/mol
LogP-0.28
Rot. Bonds7

About 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135601685) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135601685
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Name2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)CC(=O)NCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O4/c1-23(2)9-13(24)19-8-12-21-14(15(25)17(27)22-12)16(26)20-7-10-3-5-11(18)6-4-10/h3-6,25H,7-9H2,1-2H3,(H,19,24)(H,20,26)(H,21,22,27)
InChIKeyBNNBYNHAYROYKM-UHFFFAOYSA-N
XLogP-0.28
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602038
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
2-(2-amino-1-methoxypropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598620
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654
2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 135960649
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
8-[2-(dimethylamino)acetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698283
benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
CID 142236115
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135601685) is 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)CC(=O)NCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is BNNBYNHAYROYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-23(2)9-13(24)19-8-12-21-14(15(25)17(27)22-12)16(26)20-7-10-3-5-11(18)6-4-10/h3-6,25H,7-9H2,1-2H3,(H,19,24)(H,20,26)(H,21,22,27).
What are the key properties of 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 377.38 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).