4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine

C15H18N6S — CID 172724861

IUPAC4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)C1CC(Nc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N6S/c16-13-7-18-8-19-15(13,17)9-5-10(6-9)20-14-21-11-3-1-2-4-12(11)22-14/h1-4,7-10H,5-6,16-17H2,(H,18,19)(H,20,21)
InChIKeyGZVLSJZQDWXNBR-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.57
Rot. Bonds3

About 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine

4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine (PubChem CID 172724861) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine
PubChem CID172724861
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)C1CC(Nc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N6S/c16-13-7-18-8-19-15(13,17)9-5-10(6-9)20-14-21-11-3-1-2-4-12(11)22-14/h1-4,7-10H,5-6,16-17H2,(H,18,19)(H,20,21)
InChIKeyGZVLSJZQDWXNBR-UHFFFAOYSA-N
XLogP1.57
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955
N-(3-butan-2-ylcyclobutyl)-1,3-benzothiazol-2-amine
CID 123863996
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 133347839
1-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-3-methylbenzimidazol-2-one
CID 86694233
N-(1-cyclopropylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 47807742
2-[2-(1,3-benzothiazol-2-ylamino)cyclopentyl]ethanol
CID 133496116
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
CID 70778453
N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine
CID 58548636
N-[(3-aminocyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 66005217
N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
CID 154077982

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine (CID 172724861) is 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine is NC1=CNC=NC1(N)C1CC(Nc2nc3ccccc3s2)C1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine?
The InChIKey is GZVLSJZQDWXNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c16-13-7-18-8-19-15(13,17)9-5-10(6-9)20-14-21-11-3-1-2-4-12(11)22-14/h1-4,7-10H,5-6,16-17H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine?
4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine has a molecular weight of 314.42 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1H-pyrimidine-4,5-diamine is sourced from PubChem (CID 172724861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).