N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine

C25H26N6S — CID 11487559

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)cs1
InChIInChI=1S/C25H26N6S/c1-19-27-24(18-32-19)23-11-12-26-25(29-23)28-21-7-9-22(10-8-21)31-15-13-30(14-16-31)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3,(H,26,28,29)
InChIKeyFXGMGYTXVKQVTL-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.97
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine (PubChem CID 11487559) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
PubChem CID11487559
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)cs1
InChIInChI=1S/C25H26N6S/c1-19-27-24(18-32-19)23-11-12-26-25(29-23)28-21-7-9-22(10-8-21)31-15-13-30(14-16-31)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3,(H,26,28,29)
InChIKeyFXGMGYTXVKQVTL-UHFFFAOYSA-N
XLogP4.97
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896286
3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
CID 87312367
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
N-(4-chloro-3-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11255564
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
4-(4-benzylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 112881929
4-(4-benzylpiperazin-1-yl)-N-(2,6-difluorophenyl)pyrimidin-2-amine
CID 112896317
N-(3-bromo-4-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11473903
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 11540100
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine (CID 11487559) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)cs1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The InChIKey is FXGMGYTXVKQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S/c1-19-27-24(18-32-19)23-11-12-26-25(29-23)28-21-7-9-22(10-8-21)31-15-13-30(14-16-31)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3,(H,26,28,29).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine has a molecular weight of 442.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 11487559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).