N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide

C29H22ClN5O2S — CID 135445787

IUPACN-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
SMILESO=C(NC(=Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H22ClN5O2S/c30-21-13-15-23(16-14-21)38-18-22-17-26(36)33-28(31-22)35-29(34-27(37)20-8-2-1-3-9-20)32-25-12-6-10-19-7-4-5-11-24(19)25/h1-17H,18H2,(H3,31,32,33,34,35,36,37)
InChIKeyVGZQFUJZCHFQPN-UHFFFAOYSA-N
MW540.05 g/mol
LogP6.40
Rot. Bonds6

About N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide

N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide (PubChem CID 135445787) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
PubChem CID135445787
Molecular FormulaC29H22ClN5O2S
Molecular Weight540.05 g/mol
Exact Mass539.12
IUPAC NameN-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
SMILESO=C(NC(=Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H22ClN5O2S/c30-21-13-15-23(16-14-21)38-18-22-17-26(36)33-28(31-22)35-29(34-27(37)20-8-2-1-3-9-20)32-25-12-6-10-19-7-4-5-11-24(19)25/h1-17H,18H2,(H3,31,32,33,34,35,36,37)
InChIKeyVGZQFUJZCHFQPN-UHFFFAOYSA-N
XLogP6.40
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 56.40
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-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 135437348
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
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144
N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 136822555
ethyl 2-[2-[(Z)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135414608
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 135651122
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
CID 135496458
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
1-(3-chloro-2-methylphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306134

Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide?
The IUPAC name of N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide (CID 135445787) is N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide.
What is the SMILES notation for N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide?
The canonical SMILES for N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide is O=C(NC(=Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide?
The InChIKey is VGZQFUJZCHFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c30-21-13-15-23(16-14-21)38-18-22-17-26(36)33-28(31-22)35-29(34-27(37)20-8-2-1-3-9-20)32-25-12-6-10-19-7-4-5-11-24(19)25/h1-17H,18H2,(H3,31,32,33,34,35,36,37).
What are the key properties of N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide?
N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide has a molecular weight of 540.05 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide is sourced from PubChem (CID 135445787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).