4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C17H21N5O3S — CID 135476817

IUPAC4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H21N5O3S/c1-25-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16(24)11-26-17-19-14(18)10-15(23)20-17/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,23)
InChIKeySMDJECDTRPAQFQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.80
Rot. Bonds5

About 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135476817) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135476817
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H21N5O3S/c1-25-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16(24)11-26-17-19-14(18)10-15(23)20-17/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,23)
InChIKeySMDJECDTRPAQFQ-UHFFFAOYSA-N
XLogP0.80
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.80
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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135476817) is 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is COc1ccccc1N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SMDJECDTRPAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-25-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16(24)11-26-17-19-14(18)10-15(23)20-17/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,23).
What are the key properties of 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 375.45 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135476817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).