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

C11H17N5O2S — CID 135964011

IUPAC4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCN1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C11H17N5O2S/c1-15-2-4-16(5-3-15)10(18)7-19-11-13-8(12)6-9(17)14-11/h6H,2-5,7H2,1H3,(H3,12,13,14,17)
InChIKeyKCDOKWZKFHTGJP-UHFFFAOYSA-N
MW283.36 g/mol
LogP-0.78
Rot. Bonds3

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

4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135964011) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135964011
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCN1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C11H17N5O2S/c1-15-2-4-16(5-3-15)10(18)7-19-11-13-8(12)6-9(17)14-11/h6H,2-5,7H2,1H3,(H3,12,13,14,17)
InChIKeyKCDOKWZKFHTGJP-UHFFFAOYSA-N
XLogP-0.78
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135964011) is 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CN1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KCDOKWZKFHTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-15-2-4-16(5-3-15)10(18)7-19-11-13-8(12)6-9(17)14-11/h6H,2-5,7H2,1H3,(H3,12,13,14,17).
What are the key properties of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 283.36 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135964011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).