4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one

C16H25N3O3 — CID 136799305

IUPAC4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCN[C@H]2CCOC3(CCOCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O3/c1-12-18-13(10-15(20)19-12)2-6-17-14-3-7-22-16(11-14)4-8-21-9-5-16/h10,14,17H,2-9,11H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyCNGZCJJVSMJNQK-AWEZNQCLSA-N
MW307.39 g/mol
LogP0.94
Rot. Bonds4

About 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one

4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136799305) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136799305
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCN[C@H]2CCOC3(CCOCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O3/c1-12-18-13(10-15(20)19-12)2-6-17-14-3-7-22-16(11-14)4-8-21-9-5-16/h10,14,17H,2-9,11H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyCNGZCJJVSMJNQK-AWEZNQCLSA-N
XLogP0.94
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol
CID 136112847
6-Amino-2-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]pyrimidin-4-ol
CID 136232525
6-[2-(1,9-Dioxaspiro[5.5]undec-4-ylamino)ethyl]-2-methylpyrimidin-4-ol
CID 136233971
4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 136248646
6-[(1,9-Dioxaspiro[5.5]undec-4-ylamino)methyl]-2-methylpyrimidin-4-ol
CID 136254132
4-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706401
4-[1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706402
4-[[[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136706718
4-[[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136706719
4-[2-[[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one
CID 136799304
4-amino-2-[2-[[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-1H-pyrimidin-6-one
CID 136834019
4-amino-2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-1H-pyrimidin-6-one
CID 136834020

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one (CID 136799305) is 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CCN[C@H]2CCOC3(CCOCC3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CNGZCJJVSMJNQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-18-13(10-15(20)19-12)2-6-17-14-3-7-22-16(11-14)4-8-21-9-5-16/h10,14,17H,2-9,11H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one?
4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 307.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136799305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).