1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one

C14H20N4O4 — CID 118494875

IUPAC1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
SMILESCN1CCC/C1=N/c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C14H20N4O4/c1-17-5-2-3-12(17)15-11-4-6-18(14(21)16-11)13-7-9(20)10(8-19)22-13/h4,6,9-10,13,19-20H,2-3,5,7-8H2,1H3/b15-12-/t9-,10-,13-/m1/s1
InChIKeyYPEQTVHWPCYLSE-ZCJVKUJYSA-N
MW308.34 g/mol
LogP-0.36
Rot. Bonds3

About 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one (PubChem CID 118494875) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
PubChem CID118494875
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
SMILESCN1CCC/C1=N/c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C14H20N4O4/c1-17-5-2-3-12(17)15-11-4-6-18(14(21)16-11)13-7-9(20)10(8-19)22-13/h4,6,9-10,13,19-20H,2-3,5,7-8H2,1H3/b15-12-/t9-,10-,13-/m1/s1
InChIKeyYPEQTVHWPCYLSE-ZCJVKUJYSA-N
XLogP-0.36
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118482933
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1-morpholin-4-ylethylideneamino)pyrimidin-2-one
CID 118494877
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 10473575
3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
CID 155885930
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 174085318

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one (CID 118494875) is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one is CN1CCC/C1=N/c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?
The InChIKey is YPEQTVHWPCYLSE-ZCJVKUJYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-17-5-2-3-12(17)15-11-4-6-18(14(21)16-11)13-7-9(20)10(8-19)22-13/h4,6,9-10,13,19-20H,2-3,5,7-8H2,1H3/b15-12-/t9-,10-,13-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one has a molecular weight of 308.34 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one is sourced from PubChem (CID 118494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).