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

C20H29N5O2S — CID 135413628

IUPAC2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C20H29N5O2S/c21-16-8-17(26)23-19(22-16)28-12-18(27)24-1-3-25(4-2-24)20-9-13-5-14(10-20)7-15(6-13)11-20/h8,13-15H,1-7,9-12H2,(H3,21,22,23,26)
InChIKeyKPHSUTXDFDXYDE-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.56
Rot. Bonds4

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

2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one (PubChem CID 135413628) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
PubChem CID135413628
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C20H29N5O2S/c21-16-8-17(26)23-19(22-16)28-12-18(27)24-1-3-25(4-2-24)20-9-13-5-14(10-20)7-15(6-13)11-20/h8,13-15H,1-7,9-12H2,(H3,21,22,23,26)
InChIKeyKPHSUTXDFDXYDE-UHFFFAOYSA-N
XLogP1.56
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one (CID 135413628) is 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
The InChIKey is KPHSUTXDFDXYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c21-16-8-17(26)23-19(22-16)28-12-18(27)24-1-3-25(4-2-24)20-9-13-5-14(10-20)7-15(6-13)11-20/h8,13-15H,1-7,9-12H2,(H3,21,22,23,26).
What are the key properties of 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one?
2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one has a molecular weight of 403.55 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 135413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).