2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C13H17N5O2S — CID 93204069

IUPAC2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(N3CCCNCC3)[nH]c(=O)c12
InChIInChI=1S/C13H17N5O2S/c1-7-8-11(20)16-13(18-5-2-3-15-4-6-18)17-12(8)21-9(7)10(14)19/h15H,2-6H2,1H3,(H2,14,19)(H,16,17,20)
InChIKeyZRYCVJFMKLIZIF-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.19
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 93204069) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID93204069
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(N3CCCNCC3)[nH]c(=O)c12
InChIInChI=1S/C13H17N5O2S/c1-7-8-11(20)16-13(18-5-2-3-15-4-6-18)17-12(8)21-9(7)10(14)19/h15H,2-6H2,1H3,(H2,14,19)(H,16,17,20)
InChIKeyZRYCVJFMKLIZIF-UHFFFAOYSA-N
XLogP0.19
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 93204069) is 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2nc(N3CCCNCC3)[nH]c(=O)c12.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZRYCVJFMKLIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-7-8-11(20)16-13(18-5-2-3-15-4-6-18)17-12(8)21-9(7)10(14)19/h15H,2-6H2,1H3,(H2,14,19)(H,16,17,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 93204069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).