N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C17H24N4O2S — CID 45167305

IUPACN-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncnc(NCC3CCCO3)c2c1C
InChIInChI=1S/C17H24N4O2S/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyUNEPOJHJJOXWLE-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.12
Rot. Bonds7

About N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45167305) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45167305
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncnc(NCC3CCCO3)c2c1C
InChIInChI=1S/C17H24N4O2S/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyUNEPOJHJJOXWLE-UHFFFAOYSA-N
XLogP3.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 45167305) is N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is CCCCNC(=O)c1sc2ncnc(NCC3CCCO3)c2c1C.
What is the InChIKey of N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UNEPOJHJJOXWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45167305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).