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

C25H28FN5O3 — CID 135602033

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(c1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H28FN5O3/c1-16(31-13-11-30(2)12-14-31)18-5-7-19(8-6-18)23-28-21(22(32)25(34)29-23)24(33)27-15-17-3-9-20(26)10-4-17/h3-10,16,32H,11-15H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyRMTDVEJIJDJDHL-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.52
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135602033) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135602033
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(c1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H28FN5O3/c1-16(31-13-11-30(2)12-14-31)18-5-7-19(8-6-18)23-28-21(22(32)25(34)29-23)24(33)27-15-17-3-9-20(26)10-4-17/h3-10,16,32H,11-15H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyRMTDVEJIJDJDHL-UHFFFAOYSA-N
XLogP2.52
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
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
N-[(4-fluorophenyl)methyl]-2-[(4-formylpiperazin-1-yl)-phenylmethyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602002
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 135601924
5-hydroxy-N-[(4-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601762
4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 135602033) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(c1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1)N1CCN(C)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RMTDVEJIJDJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16(31-13-11-30(2)12-14-31)18-5-7-19(8-6-18)23-28-21(22(32)25(34)29-23)24(33)27-15-17-3-9-20(26)10-4-17/h3-10,16,32H,11-15H2,1-2H3,(H,27,33)(H,28,29,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135602033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).