N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

C25H32N4O2S — CID 42370274

IUPACN-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(C)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C
InChIInChI=1S/C25H32N4O2S/c1-4-5-13-29(3)24(30)21-18(2)20-22(27-17-28-23(20)32-21)26-16-25(11-14-31-15-12-25)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16H2,1-3H3,(H,26,27,28)
InChIKeyPUJVTQMZZCIHTC-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.03
Rot. Bonds8

About N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42370274) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42370274
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(C)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C
InChIInChI=1S/C25H32N4O2S/c1-4-5-13-29(3)24(30)21-18(2)20-22(27-17-28-23(20)32-21)26-16-25(11-14-31-15-12-25)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16H2,1-3H3,(H,26,27,28)
InChIKeyPUJVTQMZZCIHTC-UHFFFAOYSA-N
XLogP5.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760154
N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26343814
N-(3-ethoxypropyl)-5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26316209
N-butyl-4-[(2-methoxyphenyl)methylamino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42472593
5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 45242480
N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 19578460
N-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 19578445
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
N-benzyl-N,5-dimethyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42418902
3,6-dimethyl-N-[(4-phenyloxan-4-yl)methyl]pyrazin-2-amine
CID 131920151
N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118755794
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26350020

Frequently Asked Questions

What is the IUPAC name of N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42370274) is N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is CCCCN(C)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C.
What is the InChIKey of N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PUJVTQMZZCIHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-4-5-13-29(3)24(30)21-18(2)20-22(27-17-28-23(20)32-21)26-16-25(11-14-31-15-12-25)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16H2,1-3H3,(H,26,27,28).
What are the key properties of N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42370274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).