N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine

C11H17N7 — CID 72895715

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCCc2nc(N)n[nH]2)ncn1
InChIInChI=1S/C11H17N7/c1-7(2)8-5-10(15-6-14-8)13-4-3-9-16-11(12)18-17-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H3,12,16,17,18)
InChIKeyRUPMPAVADUHAKF-UHFFFAOYSA-N
MW247.31 g/mol
LogP0.95
Rot. Bonds5

About N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 72895715) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID72895715
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCCc2nc(N)n[nH]2)ncn1
InChIInChI=1S/C11H17N7/c1-7(2)8-5-10(15-6-14-8)13-4-3-9-16-11(12)18-17-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H3,12,16,17,18)
InChIKeyRUPMPAVADUHAKF-UHFFFAOYSA-N
XLogP0.95
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine (CID 72895715) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(NCCc2nc(N)n[nH]2)ncn1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is RUPMPAVADUHAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-7(2)8-5-10(15-6-14-8)13-4-3-9-16-11(12)18-17-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H3,12,16,17,18).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 247.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 72895715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).