9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O2 — CID 97116547

IUPAC9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncnc(N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c1C
InChIInChI=1S/C18H28N4O2/c1-13(23)10-22-11-18(5-4-16(22)24)6-8-21(9-7-18)17-14(2)15(3)19-12-20-17/h12-13,23H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyYLLWFJJZGVSFLO-ZDUSSCGKSA-N
MW332.45 g/mol
LogP1.68
Rot. Bonds3

About 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97116547) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97116547
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncnc(N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c1C
InChIInChI=1S/C18H28N4O2/c1-13(23)10-22-11-18(5-4-16(22)24)6-8-21(9-7-18)17-14(2)15(3)19-12-20-17/h12-13,23H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyYLLWFJJZGVSFLO-ZDUSSCGKSA-N
XLogP1.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(5,6-dimethylpyrimidine-4-carbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131687106
2-(2-hydroxypropyl)-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926553
2-(2-hydroxypropyl)-9-(1H-imidazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70705038
2-(2-hydroxypropyl)-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72848200
8-(5,6-dimethylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72897530
9-(2-hydroxypropyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70720020
9-[(2S)-2-hydroxypropyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97117283
2-[(2R)-2-hydroxypropyl]-9-(3-phenoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97149071
1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
CID 103935407
2-(3-methoxypropyl)-9-(5-propan-2-ylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70744940
4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 97128200
(3R)-8-(5,6-dimethylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95726472

Frequently Asked Questions

What is the IUPAC name of 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97116547) is 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1ncnc(N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c1C.
What is the InChIKey of 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YLLWFJJZGVSFLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(23)10-22-11-18(5-4-16(22)24)6-8-21(9-7-18)17-14(2)15(3)19-12-20-17/h12-13,23H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 332.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,6-dimethylpyrimidin-4-yl)-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97116547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).