[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

C24H28N6O7S — CID 155544938

IUPAC[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCOc1cc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H28N6O7S/c1-34-20-14-16(15-21(35-2)22(20)36-3)19-8-9-26-23(28-19)29-10-12-30(13-11-29)24(31)27-17-4-6-18(7-5-17)37-38(25,32)33/h4-9,14-15H,10-13H2,1-3H3,(H,27,31)(H2,25,32,33)
InChIKeyKKMCJFBJMANXHC-UHFFFAOYSA-N
MW544.59 g/mol
LogP2.11
Rot. Bonds8

About [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 155544938) has the molecular formula C24H28N6O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID155544938
Molecular FormulaC24H28N6O7S
Molecular Weight544.59 g/mol
Exact Mass544.17
IUPAC Name[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCOc1cc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H28N6O7S/c1-34-20-14-16(15-21(35-2)22(20)36-3)19-8-9-26-23(28-19)29-10-12-30(13-11-29)24(31)27-17-4-6-18(7-5-17)37-38(25,32)33/h4-9,14-15H,10-13H2,1-3H3,(H,27,31)(H2,25,32,33)
InChIKeyKKMCJFBJMANXHC-UHFFFAOYSA-N
XLogP2.11
TPSA158.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate with MolForge

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Related Compounds

[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 155549857
3-cyclopentyl-1-[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 46082207
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343981
N-(2,4-dimethoxyphenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921278
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 122343655
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 155544938) is [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is COc1cc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc(OC)c1OC.
What is the InChIKey of [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is KKMCJFBJMANXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O7S/c1-34-20-14-16(15-21(35-2)22(20)36-3)19-8-9-26-23(28-19)29-10-12-30(13-11-29)24(31)27-17-4-6-18(7-5-17)37-38(25,32)33/h4-9,14-15H,10-13H2,1-3H3,(H,27,31)(H2,25,32,33).
What are the key properties of [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 544.59 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 155544938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).