N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine

C12H11N5S — CID 133367223

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESNc1ccnc(CNc2nc3ccccc3s2)n1
InChIInChI=1S/C12H11N5S/c13-10-5-6-14-11(17-10)7-15-12-16-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H,15,16)(H2,13,14,17)
InChIKeyRTUXKGJUOPYSAO-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.28
Rot. Bonds3

About N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine

N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 133367223) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID133367223
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESNc1ccnc(CNc2nc3ccccc3s2)n1
InChIInChI=1S/C12H11N5S/c13-10-5-6-14-11(17-10)7-15-12-16-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H,15,16)(H2,13,14,17)
InChIKeyRTUXKGJUOPYSAO-UHFFFAOYSA-N
XLogP2.28
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
N-[(4-aminopyrimidin-2-yl)methyl]-[1,3]thiazolo[4,5-b]pyrazin-2-amine
CID 167754933
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 63239425
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine (CID 133367223) is N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine is Nc1ccnc(CNc2nc3ccccc3s2)n1.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is RTUXKGJUOPYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-10-5-6-14-11(17-10)7-15-12-16-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H,15,16)(H2,13,14,17).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 257.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminopyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 133367223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).