2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine

C7H7ClN6O — CID 106393374

IUPAC2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1cnc(Cl)nc1NCc1ncon1
InChIInChI=1S/C7H7ClN6O/c8-7-11-1-4(9)6(13-7)10-2-5-12-3-15-14-5/h1,3H,2,9H2,(H,10,11,13)
InChIKeyKRJSEQOKUKEREQ-UHFFFAOYSA-N
MW226.63 g/mol
LogP0.71
Rot. Bonds3

About 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine

2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 106393374) has the molecular formula C7H7ClN6O and a molecular weight of 226.63 g/mol. Its IUPAC name is 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine
PubChem CID106393374
Molecular FormulaC7H7ClN6O
Molecular Weight226.63 g/mol
Exact Mass226.04
IUPAC Name2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1cnc(Cl)nc1NCc1ncon1
InChIInChI=1S/C7H7ClN6O/c8-7-11-1-4(9)6(13-7)10-2-5-12-3-15-14-5/h1,3H,2,9H2,(H,10,11,13)
InChIKeyKRJSEQOKUKEREQ-UHFFFAOYSA-N
XLogP0.71
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-4-methyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2,5-diamine
CID 106393535
2-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)quinazolin-4-amine
CID 106405493
3-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazine-2,3-diamine
CID 106411526
2-chloro-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrimidine-4,5-diamine
CID 106369962
5-bromo-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridin-2-amine
CID 106403591
3,5-dichloro-2-N-ethyl-6-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2,6-diamine
CID 114185511
5-amino-2-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 106407329
3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 113238278
2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
CID 106182395
6-ethyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 106411895
8-N-(1,2,4-oxadiazol-3-ylmethyl)imidazo[1,2-a]pyrazine-6,8-diamine
CID 106411978
2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 114043903

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine (CID 106393374) is 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine is Nc1cnc(Cl)nc1NCc1ncon1.
What is the InChIKey of 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is KRJSEQOKUKEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN6O/c8-7-11-1-4(9)6(13-7)10-2-5-12-3-15-14-5/h1,3H,2,9H2,(H,10,11,13).
What are the key properties of 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine?
2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 226.63 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 106393374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).