N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride

C21H27ClN4O2S — CID 120886753

IUPACN-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
SMILESCc1sc2nc(CCC(=O)N(CCN)CCc3ccccc3)[nH]c(=O)c2c1C.Cl
InChIInChI=1S/C21H26N4O2S.ClH/c1-14-15(2)28-21-19(14)20(27)23-17(24-21)8-9-18(26)25(13-11-22)12-10-16-6-4-3-5-7-16;/h3-7H,8-13,22H2,1-2H3,(H,23,24,27);1H
InChIKeyMKOFWDHVKRHHON-UHFFFAOYSA-N
MW434.99 g/mol
LogP2.99
Rot. Bonds8

About N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride

N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride (PubChem CID 120886753) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
PubChem CID120886753
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
SMILESCc1sc2nc(CCC(=O)N(CCN)CCc3ccccc3)[nH]c(=O)c2c1C.Cl
InChIInChI=1S/C21H26N4O2S.ClH/c1-14-15(2)28-21-19(14)20(27)23-17(24-21)8-9-18(26)25(13-11-22)12-10-16-6-4-3-5-7-16;/h3-7H,8-13,22H2,1-2H3,(H,23,24,27);1H
InChIKeyMKOFWDHVKRHHON-UHFFFAOYSA-N
XLogP2.99
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride (CID 120886753) is N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride is Cc1sc2nc(CCC(=O)N(CCN)CCc3ccccc3)[nH]c(=O)c2c1C.Cl.
What is the InChIKey of N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The InChIKey is MKOFWDHVKRHHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.ClH/c1-14-15(2)28-21-19(14)20(27)23-17(24-21)8-9-18(26)25(13-11-22)12-10-16-6-4-3-5-7-16;/h3-7H,8-13,22H2,1-2H3,(H,23,24,27);1H.
What are the key properties of N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride is sourced from PubChem (CID 120886753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).