2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one

C20H25N5O2S2 — CID 13956104

IUPAC2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(C)CC1=CC=C(S1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=O)NC=C3
InChIInChI=1S/C20H25N5O2S2/c1-25(2)12-16-3-4-17(29-16)13-28-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeySYZQMPIHCZUWGM-UHFFFAOYSA-N
MW431.60 g/mol
LogP0.60
Rot. Bonds10

About 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one

2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 13956104) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID13956104
Molecular FormulaC20H25N5O2S2
Molecular Weight431.60 g/mol
Exact Mass431.14
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(C)CC1=CC=C(S1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=O)NC=C3
InChIInChI=1S/C20H25N5O2S2/c1-25(2)12-16-3-4-17(29-16)13-28-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeySYZQMPIHCZUWGM-UHFFFAOYSA-N
XLogP0.60
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity745

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)-3-(thiophen-2-ylmethyl)urea
CID 71795211
2-(2-Methylpiperidin-1-YL)-7-(thiophene-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136707057
2-(5-Dimethylaminomethyl-2-thienylmethylthio)ethylamino-5-(5-dimethylaminomethyl-2-thienylmethyl)-4-pyrimidone
CID 13137367
5-Amino-2-{2-[(5-piperidinomethyl-3-thienyl)methylthio]ethylamino}-4(3H)-pyrimidone
CID 14326701
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 20246930
5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 21292007
5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 21292012
5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 21292028
5-Amino-2-{2-[(5-dimethylaminomethyl-3-thienyl)methylthio]ethylamino}-4(3H)-pyrimidone
CID 21292032
5-(Piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 70530582
2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
CID 70580132
2-Amino-6-[(2-thienylmethyl)amino]-4-pyrimidinol
CID 136025221

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one (CID 13956104) is 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one is CN(C)CC1=CC=C(S1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=O)NC=C3.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SYZQMPIHCZUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-25(2)12-16-3-4-17(29-16)13-28-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 431.60 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 13956104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).