5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione

C17H28N4O4 — CID 110144758

IUPAC5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCN(C)[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H28N4O4/c1-16(24)11-25-17(8-13(16)20(2)3)4-6-21(7-5-17)10-12-9-18-15(23)19-14(12)22/h9,13,24H,4-8,10-11H2,1-3H3,(H2,18,19,22,23)/t13-,16-/m0/s1
InChIKeyBVGQBSRBZYMFJZ-BBRMVZONSA-N
MW352.44 g/mol
LogP-0.50
Rot. Bonds3

About 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione

5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 110144758) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID110144758
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCN(C)[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H28N4O4/c1-16(24)11-25-17(8-13(16)20(2)3)4-6-21(7-5-17)10-12-9-18-15(23)19-14(12)22/h9,13,24H,4-8,10-11H2,1-3H3,(H2,18,19,22,23)/t13-,16-/m0/s1
InChIKeyBVGQBSRBZYMFJZ-BBRMVZONSA-N
XLogP-0.50
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione (CID 110144758) is 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione is CN(C)[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O.
What is the InChIKey of 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BVGQBSRBZYMFJZ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-16(24)11-25-17(8-13(16)20(2)3)4-6-21(7-5-17)10-12-9-18-15(23)19-14(12)22/h9,13,24H,4-8,10-11H2,1-3H3,(H2,18,19,22,23)/t13-,16-/m0/s1.
What are the key properties of 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 352.44 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 110144758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).