6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine

C7H9ClN8 — CID 63023784

IUPAC6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine
SMILESCC(Nc1ncnc(Cl)c1N)c1nn[nH]n1
InChIInChI=1S/C7H9ClN8/c1-3(6-13-15-16-14-6)12-7-4(9)5(8)10-2-11-7/h2-3H,9H2,1H3,(H,10,11,12)(H,13,14,15,16)
InChIKeyPZYUMIMIAJMRBQ-UHFFFAOYSA-N
MW240.66 g/mol
LogP0.40
Rot. Bonds3

About 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine

6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine (PubChem CID 63023784) has the molecular formula C7H9ClN8 and a molecular weight of 240.66 g/mol. Its IUPAC name is 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine
PubChem CID63023784
Molecular FormulaC7H9ClN8
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine
SMILESCC(Nc1ncnc(Cl)c1N)c1nn[nH]n1
InChIInChI=1S/C7H9ClN8/c1-3(6-13-15-16-14-6)12-7-4(9)5(8)10-2-11-7/h2-3H,9H2,1H3,(H,10,11,12)(H,13,14,15,16)
InChIKeyPZYUMIMIAJMRBQ-UHFFFAOYSA-N
XLogP0.40
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine (CID 63023784) is 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine is CC(Nc1ncnc(Cl)c1N)c1nn[nH]n1.
What is the InChIKey of 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is PZYUMIMIAJMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN8/c1-3(6-13-15-16-14-6)12-7-4(9)5(8)10-2-11-7/h2-3H,9H2,1H3,(H,10,11,12)(H,13,14,15,16).
What are the key properties of 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 240.66 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 63023784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).