N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine

C14H13N5S — CID 131941094

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine
SMILESc1nc(NCc2ccc3nsnc3c2)cc(C2CC2)n1
InChIInChI=1S/C14H13N5S/c1-4-11-13(19-20-18-11)5-9(1)7-15-14-6-12(10-2-3-10)16-8-17-14/h1,4-6,8,10H,2-3,7H2,(H,15,16,17)
InChIKeySEEXSBTZYDRKBN-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.97
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine

N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine (PubChem CID 131941094) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine
PubChem CID131941094
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine
SMILESc1nc(NCc2ccc3nsnc3c2)cc(C2CC2)n1
InChIInChI=1S/C14H13N5S/c1-4-11-13(19-20-18-11)5-9(1)7-15-14-6-12(10-2-3-10)16-8-17-14/h1,4-6,8,10H,2-3,7H2,(H,15,16,17)
InChIKeySEEXSBTZYDRKBN-UHFFFAOYSA-N
XLogP2.97
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine (CID 131941094) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine is c1nc(NCc2ccc3nsnc3c2)cc(C2CC2)n1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine?
The InChIKey is SEEXSBTZYDRKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-4-11-13(19-20-18-11)5-9(1)7-15-14-6-12(10-2-3-10)16-8-17-14/h1,4-6,8,10H,2-3,7H2,(H,15,16,17).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine has a molecular weight of 283.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-cyclopropylpyrimidin-4-amine is sourced from PubChem (CID 131941094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).