(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one

C16H21N5O2 — CID 59387987

IUPAC(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(N3CCNC(=O)C3)c2)N=C1N
InChIInChI=1S/C16H21N5O2/c1-16(9-14(23)20(2)15(17)19-16)11-4-3-5-12(8-11)21-7-6-18-13(22)10-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,17,19)(H,18,22)/t16-/m0/s1
InChIKeyWMRNVZQCICCPNV-INIZCTEOSA-N
MW315.38 g/mol
LogP0.01
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one (PubChem CID 59387987) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one
PubChem CID59387987
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(N3CCNC(=O)C3)c2)N=C1N
InChIInChI=1S/C16H21N5O2/c1-16(9-14(23)20(2)15(17)19-16)11-4-3-5-12(8-11)21-7-6-18-13(22)10-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,17,19)(H,18,22)/t16-/m0/s1
InChIKeyWMRNVZQCICCPNV-INIZCTEOSA-N
XLogP0.01
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one (CID 59387987) is (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(N3CCNC(=O)C3)c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is WMRNVZQCICCPNV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(9-14(23)20(2)15(17)19-16)11-4-3-5-12(8-11)21-7-6-18-13(22)10-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,17,19)(H,18,22)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 315.38 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).