2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine

C16H15N7S — CID 24896805

IUPAC2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine
SMILESCN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1
InChIInChI=1S/C16H15N7S/c1-23(8-10-6-9-4-2-3-5-12(9)24-10)16-19-7-11-13(17)20-15(18)21-14(11)22-16/h2-7H,8H2,1H3,(H4,17,18,19,20,21,22)
InChIKeyIHKGQGZPMBQGEH-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.44
Rot. Bonds3

About 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine

2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine (PubChem CID 24896805) has the molecular formula C16H15N7S and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine.

Molecular Properties

Compound Name2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine
PubChem CID24896805
Molecular FormulaC16H15N7S
Molecular Weight337.41 g/mol
Exact Mass337.11
IUPAC Name2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine
SMILESCN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1
InChIInChI=1S/C16H15N7S/c1-23(8-10-6-9-4-2-3-5-12(9)24-10)16-19-7-11-13(17)20-15(18)21-14(11)22-16/h2-7H,8H2,1H3,(H4,17,18,19,20,21,22)
InChIKeyIHKGQGZPMBQGEH-UHFFFAOYSA-N
XLogP2.44
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine?
The IUPAC name of 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine (CID 24896805) is 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine.
What is the SMILES notation for 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine?
The canonical SMILES for 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine is CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1.
What is the InChIKey of 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine?
The InChIKey is IHKGQGZPMBQGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7S/c1-23(8-10-6-9-4-2-3-5-12(9)24-10)16-19-7-11-13(17)20-15(18)21-14(11)22-16/h2-7H,8H2,1H3,(H4,17,18,19,20,21,22).
What are the key properties of 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine?
2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine has a molecular weight of 337.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine is sourced from PubChem (CID 24896805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).