N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide

C26H28Cl2FN7O2 — CID 135933451

IUPACN-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H28Cl2FN7O2/c27-20-6-5-18(15-21(20)28)31-26(38)36-13-11-35(12-14-36)25-30-19(16-24(37)32-25)17-33-7-9-34(10-8-33)23-4-2-1-3-22(23)29/h1-6,15-16H,7-14,17H2,(H,31,38)(H,30,32,37)
InChIKeyVIGRFXOWWKUWRW-UHFFFAOYSA-N
MW560.46 g/mol
LogP3.89
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 135933451) has the molecular formula C26H28Cl2FN7O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID135933451
Molecular FormulaC26H28Cl2FN7O2
Molecular Weight560.46 g/mol
Exact Mass559.17
IUPAC NameN-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H28Cl2FN7O2/c27-20-6-5-18(15-21(20)28)31-26(38)36-13-11-35(12-14-36)25-30-19(16-24(37)32-25)17-33-7-9-34(10-8-33)23-4-2-1-3-22(23)29/h1-6,15-16H,7-14,17H2,(H,31,38)(H,30,32,37)
InChIKeyVIGRFXOWWKUWRW-UHFFFAOYSA-N
XLogP3.89
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836735
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836734
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933203
2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136804375
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933258
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514
4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136742984
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
2-(3-chloro-4-fluoroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004455
N-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 2802663

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide (CID 135933451) is N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is VIGRFXOWWKUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN7O2/c27-20-6-5-18(15-21(20)28)31-26(38)36-13-11-35(12-14-36)25-30-19(16-24(37)32-25)17-33-7-9-34(10-8-33)23-4-2-1-3-22(23)29/h1-6,15-16H,7-14,17H2,(H,31,38)(H,30,32,37).
What are the key properties of N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 560.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 135933451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).