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

C20H25FN6O4 — CID 135602038

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCN(CC(=O)NCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CC1
InChIInChI=1S/C20H25FN6O4/c1-26-6-8-27(9-7-26)12-16(28)22-11-15-24-17(18(29)20(31)25-15)19(30)23-10-13-2-4-14(21)5-3-13/h2-5,29H,6-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,31)
InChIKeyVGRMLBMDJSNGJO-UHFFFAOYSA-N
MW432.46 g/mol
LogP-0.59
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135602038) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135602038
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCN(CC(=O)NCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CC1
InChIInChI=1S/C20H25FN6O4/c1-26-6-8-27(9-7-26)12-16(28)22-11-15-24-17(18(29)20(31)25-15)19(30)23-10-13-2-4-14(21)5-3-13/h2-5,29H,6-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,31)
InChIKeyVGRMLBMDJSNGJO-UHFFFAOYSA-N
XLogP-0.59
TPSA130.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 135602038) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is CN1CCN(CC(=O)NCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VGRMLBMDJSNGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-26-6-8-27(9-7-26)12-16(28)22-11-15-24-17(18(29)20(31)25-15)19(30)23-10-13-2-4-14(21)5-3-13/h2-5,29H,6-12H2,1H3,(H,22,28)(H,23,30)(H,24,25,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 432.46 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135602038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).