1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H29N3O5 — CID 46903735

IUPAC1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNCc3cccc(OC4CCCC4)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N3O5/c1-14-13-25(22(28)24-21(14)27)20-10-18(26)19(30-20)12-23-11-15-5-4-8-17(9-15)29-16-6-2-3-7-16/h4-5,8-9,13,16,18-20,23,26H,2-3,6-7,10-12H2,1H3,(H,24,27,28)/t18-,19+,20+/m0/s1
InChIKeyJQBJJKCKMVWIAR-XUVXKRRUSA-N
MW415.49 g/mol
LogP1.60
Rot. Bonds7

About 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 46903735) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID46903735
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNCc3cccc(OC4CCCC4)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N3O5/c1-14-13-25(22(28)24-21(14)27)20-10-18(26)19(30-20)12-23-11-15-5-4-8-17(9-15)29-16-6-2-3-7-16/h4-5,8-9,13,16,18-20,23,26H,2-3,6-7,10-12H2,1H3,(H,24,27,28)/t18-,19+,20+/m0/s1
InChIKeyJQBJJKCKMVWIAR-XUVXKRRUSA-N
XLogP1.60
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea
CID 71453690
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11709476
actinium;1-[(5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59948488
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea
CID 71451870
CID 67823393
CID 67823393
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 46903735) is 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3cccc(OC4CCCC4)c3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JQBJJKCKMVWIAR-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14-13-25(22(28)24-21(14)27)20-10-18(26)19(30-20)12-23-11-15-5-4-8-17(9-15)29-16-6-2-3-7-16/h4-5,8-9,13,16,18-20,23,26H,2-3,6-7,10-12H2,1H3,(H,24,27,28)/t18-,19+,20+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46903735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).