N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C22H22N6S — CID 44564751

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIInChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26)
InChIKeyLEIAHMPZLJHAET-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.25
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 44564751) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID44564751
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIInChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26)
InChIKeyLEIAHMPZLJHAET-UHFFFAOYSA-N
XLogP4.25
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 44564751) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is LEIAHMPZLJHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 402.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 44564751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).