N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide

C27H23ClFN5O2S — CID 135437348

IUPACN-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
SMILESCc1ccc(N/C(=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)NC(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C27H23ClFN5O2S/c1-16-6-11-23(17(2)12-16)31-27(33-25(36)18-4-3-5-20(29)13-18)34-26-30-21(14-24(35)32-26)15-37-22-9-7-19(28)8-10-22/h3-14H,15H2,1-2H3,(H3,30,31,32,33,34,35,36)
InChIKeyPBLWUNGEEXYAPU-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.00
Rot. Bonds6

About N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide

N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide (PubChem CID 135437348) has the molecular formula C27H23ClFN5O2S and a molecular weight of 536.03 g/mol. Its IUPAC name is N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
PubChem CID135437348
Molecular FormulaC27H23ClFN5O2S
Molecular Weight536.03 g/mol
Exact Mass535.12
IUPAC NameN-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
SMILESCc1ccc(N/C(=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)NC(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C27H23ClFN5O2S/c1-16-6-11-23(17(2)12-16)31-27(33-25(36)18-4-3-5-20(29)13-18)34-26-30-21(14-24(35)32-26)15-37-22-9-7-19(28)8-10-22/h3-14H,15H2,1-2H3,(H3,30,31,32,33,34,35,36)
InChIKeyPBLWUNGEEXYAPU-UHFFFAOYSA-N
XLogP6.00
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
CID 135445787
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 135651122
N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 135526800
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
N-(4-chloro-2-methylphenyl)-3-fluorobenzamide
CID 2671206
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 136822555
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
CID 135645379
ethyl 2-[2-[(Z)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135414608

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide (CID 135437348) is N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide is Cc1ccc(N/C(=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)NC(=O)c2cccc(F)c2)c(C)c1.
What is the InChIKey of N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide?
The InChIKey is PBLWUNGEEXYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2S/c1-16-6-11-23(17(2)12-16)31-27(33-25(36)18-4-3-5-20(29)13-18)34-26-30-21(14-24(35)32-26)15-37-22-9-7-19(28)8-10-22/h3-14H,15H2,1-2H3,(H3,30,31,32,33,34,35,36).
What are the key properties of N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide?
N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide has a molecular weight of 536.03 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 135437348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).