4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

C28H26Cl2N6O — CID 126542674

IUPAC4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ccnc(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C28H26Cl2N6O/c29-23-7-4-8-24(30)26(23)34-28(37)36-17-15-35(16-18-36)22-11-9-21(10-12-22)25-13-14-31-27(33-25)32-19-20-5-2-1-3-6-20/h1-14H,15-19H2,(H,34,37)(H,31,32,33)
InChIKeyLCBHWCOPNISJQF-UHFFFAOYSA-N
MW533.46 g/mol
LogP6.42
Rot. Bonds6

About 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 126542674) has the molecular formula C28H26Cl2N6O and a molecular weight of 533.46 g/mol. Its IUPAC name is 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
PubChem CID126542674
Molecular FormulaC28H26Cl2N6O
Molecular Weight533.46 g/mol
Exact Mass532.15
IUPAC Name4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ccnc(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C28H26Cl2N6O/c29-23-7-4-8-24(30)26(23)34-28(37)36-17-15-35(16-18-36)22-11-9-21(10-12-22)25-13-14-31-27(33-25)32-19-20-5-2-1-3-6-20/h1-14H,15-19H2,(H,34,37)(H,31,32,33)
InChIKeyLCBHWCOPNISJQF-UHFFFAOYSA-N
XLogP6.42
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 133081671
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
4-(2-chlorophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 3669045
N-(2-chloro-6-fluorophenyl)-4-phenylpiperazine-1-carboxamide
CID 108896638
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate
CID 133081706

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (CID 126542674) is 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccc(-c3ccnc(NCc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is LCBHWCOPNISJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O/c29-23-7-4-8-24(30)26(23)34-28(37)36-17-15-35(16-18-36)22-11-9-21(10-12-22)25-13-14-31-27(33-25)32-19-20-5-2-1-3-6-20/h1-14H,15-19H2,(H,34,37)(H,31,32,33).
What are the key properties of 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 533.46 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzylamino)pyrimidin-4-yl]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 126542674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).