4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

C10H11ClN6S — CID 47278952

IUPAC4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCn1c(Sc2cc(Cl)nc(N)n2)nnc1C1CC1
InChIInChI=1S/C10H11ClN6S/c1-17-8(5-2-3-5)15-16-10(17)18-7-4-6(11)13-9(12)14-7/h4-5H,2-3H2,1H3,(H2,12,13,14)
InChIKeyRBCOCNBDLCFEDJ-UHFFFAOYSA-N
MW282.76 g/mol
LogP1.87
Rot. Bonds3

About 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 47278952) has the molecular formula C10H11ClN6S and a molecular weight of 282.76 g/mol. Its IUPAC name is 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID47278952
Molecular FormulaC10H11ClN6S
Molecular Weight282.76 g/mol
Exact Mass282.05
IUPAC Name4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCn1c(Sc2cc(Cl)nc(N)n2)nnc1C1CC1
InChIInChI=1S/C10H11ClN6S/c1-17-8(5-2-3-5)15-16-10(17)18-7-4-6(11)13-9(12)14-7/h4-5H,2-3H2,1H3,(H2,12,13,14)
InChIKeyRBCOCNBDLCFEDJ-UHFFFAOYSA-N
XLogP1.87
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 47278952) is 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is Cn1c(Sc2cc(Cl)nc(N)n2)nnc1C1CC1.
What is the InChIKey of 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is RBCOCNBDLCFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6S/c1-17-8(5-2-3-5)15-16-10(17)18-7-4-6(11)13-9(12)14-7/h4-5H,2-3H2,1H3,(H2,12,13,14).
What are the key properties of 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 282.76 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 47278952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).