2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride

C15H23ClN4O2S — CID 137032711

IUPAC2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride
SMILESCCC(CC)(CN)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C15H22N4O2S.ClH/c1-4-15(5-2,9-16)14(21)19(3)8-11-17-10-6-7-22-12(10)13(20)18-11;/h6-7H,4-5,8-9,16H2,1-3H3,(H,17,18,20);1H
InChIKeyMCXSPVYJWRXTAN-UHFFFAOYSA-N
MW358.90 g/mol
LogP2.13
Rot. Bonds6

About 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride

2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride (PubChem CID 137032711) has the molecular formula C15H23ClN4O2S and a molecular weight of 358.90 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride
PubChem CID137032711
Molecular FormulaC15H23ClN4O2S
Molecular Weight358.90 g/mol
Exact Mass358.12
IUPAC Name2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride
SMILESCCC(CC)(CN)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C15H22N4O2S.ClH/c1-4-15(5-2,9-16)14(21)19(3)8-11-17-10-6-7-22-12(10)13(20)18-11;/h6-7H,4-5,8-9,16H2,1-3H3,(H,17,18,20);1H
InChIKeyMCXSPVYJWRXTAN-UHFFFAOYSA-N
XLogP2.13
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136689820
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 135857892
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925
N,3-dimethyl-5-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1,2-thiazole-4-carboxamide
CID 137252357
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride (CID 137032711) is 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride is CCC(CC)(CN)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.Cl.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride?
The InChIKey is MCXSPVYJWRXTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.ClH/c1-4-15(5-2,9-16)14(21)19(3)8-11-17-10-6-7-22-12(10)13(20)18-11;/h6-7H,4-5,8-9,16H2,1-3H3,(H,17,18,20);1H.
What are the key properties of 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride?
2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride has a molecular weight of 358.90 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 137032711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).