2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H26N4O4 — CID 97120722

IUPAC2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O4/c1-12(23)10-22-11-18(4-3-15(22)24)5-7-21(8-6-18)17(26)14-9-19-13(2)20-16(14)25/h9,12,23H,3-8,10-11H2,1-2H3,(H,19,20,25)/t12-/m0/s1
InChIKeyBTLSWQSIWAXEDA-LBPRGKRZSA-N
MW362.43 g/mol
LogP0.30
Rot. Bonds3

About 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97120722) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97120722
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O4/c1-12(23)10-22-11-18(4-3-15(22)24)5-7-21(8-6-18)17(26)14-9-19-13(2)20-16(14)25/h9,12,23H,3-8,10-11H2,1-2H3,(H,19,20,25)/t12-/m0/s1
InChIKeyBTLSWQSIWAXEDA-LBPRGKRZSA-N
XLogP0.30
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Hydroxyethyl)-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72841912
2-(2-Hydroxyethyl)-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70754587
2-(2-Hydroxypropyl)-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72864438
2-Ethyl-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72918710
2-(2-Hydroxypropyl)-9-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 86283595
(6S)-2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96398861
(6R)-2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96398862
2-[(2R)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97120721

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97120722) is 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1ncc(C(=O)N2CCC3(CCC(=O)N(C[C@H](C)O)C3)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BTLSWQSIWAXEDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-12(23)10-22-11-18(4-3-15(22)24)5-7-21(8-6-18)17(26)14-9-19-13(2)20-16(14)25/h9,12,23H,3-8,10-11H2,1-2H3,(H,19,20,25)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 362.43 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxypropyl]-9-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).