5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine

C10H12BrN7 — CID 77107696

IUPAC5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2cncn2)nc(NCC2CC2)c1Br
InChIInChI=1S/C10H12BrN7/c11-7-8(12)16-10(18-5-13-4-15-18)17-9(7)14-3-6-1-2-6/h4-6H,1-3H2,(H3,12,14,16,17)
InChIKeyLMDFJLOJQVLTDO-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.22
Rot. Bonds4

About 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine

5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 77107696) has the molecular formula C10H12BrN7 and a molecular weight of 310.16 g/mol. Its IUPAC name is 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine
PubChem CID77107696
Molecular FormulaC10H12BrN7
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2cncn2)nc(NCC2CC2)c1Br
InChIInChI=1S/C10H12BrN7/c11-7-8(12)16-10(18-5-13-4-15-18)17-9(7)14-3-6-1-2-6/h4-6H,1-3H2,(H3,12,14,16,17)
InChIKeyLMDFJLOJQVLTDO-UHFFFAOYSA-N
XLogP1.22
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine (CID 77107696) is 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine is Nc1nc(-n2cncn2)nc(NCC2CC2)c1Br.
What is the InChIKey of 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is LMDFJLOJQVLTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN7/c11-7-8(12)16-10(18-5-13-4-15-18)17-9(7)14-3-6-1-2-6/h4-6H,1-3H2,(H3,12,14,16,17).
What are the key properties of 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine?
5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 310.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(cyclopropylmethyl)-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 77107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).