4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one

C17H29N3O3 — CID 174181688

IUPAC4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)CC1OC(n2ccc(N)nc2=O)C(O)C1C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-16(2,3)9-10-12(17(4,5)6)13(21)14(23-10)20-8-7-11(18)19-15(20)22/h7-8,10,12-14,21H,9H2,1-6H3,(H2,18,19,22)
InChIKeyYDIKFBHKKGPZPU-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.18
Rot. Bonds2

About 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 174181688) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID174181688
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)CC1OC(n2ccc(N)nc2=O)C(O)C1C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-16(2,3)9-10-12(17(4,5)6)13(21)14(23-10)20-8-7-11(18)19-15(20)22/h7-8,10,12-14,21H,9H2,1-6H3,(H2,18,19,22)
InChIKeyYDIKFBHKKGPZPU-UHFFFAOYSA-N
XLogP2.18
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(3R,5S)-3-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 174181783
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 174181688) is 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one is CC(C)(C)CC1OC(n2ccc(N)nc2=O)C(O)C1C(C)(C)C.
What is the InChIKey of 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is YDIKFBHKKGPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)9-10-12(17(4,5)6)13(21)14(23-10)20-8-7-11(18)19-15(20)22/h7-8,10,12-14,21H,9H2,1-6H3,(H2,18,19,22).
What are the key properties of 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 323.44 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-tert-butyl-5-(2,2-dimethylpropyl)-3-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 174181688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).