4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C21H24N4O3S — CID 135512368

IUPAC4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-10-17(18(26)12-29-21-23-19(22)11-20(27)24-21)14(2)25(13)9-8-15-4-6-16(28-3)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3,(H3,22,23,24,27)
InChIKeyGGIHBWIFOBNXSB-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.00
Rot. Bonds8

About 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135512368) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135512368
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-10-17(18(26)12-29-21-23-19(22)11-20(27)24-21)14(2)25(13)9-8-15-4-6-16(28-3)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3,(H3,22,23,24,27)
InChIKeyGGIHBWIFOBNXSB-UHFFFAOYSA-N
XLogP3.00
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135512368) is 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)cc1.
What is the InChIKey of 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is GGIHBWIFOBNXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-10-17(18(26)12-29-21-23-19(22)11-20(27)24-21)14(2)25(13)9-8-15-4-6-16(28-3)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3,(H3,22,23,24,27).
What are the key properties of 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 412.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).