1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one

C16H19N3O5 — CID 10404573

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
SMILESCc1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1
InChIInChI=1S/C16H19N3O5/c1-9-2-4-10(5-3-9)17-12-6-7-19(16(23)18-12)15-14(22)13(21)11(8-20)24-15/h2-7,11,13-15,20-22H,8H2,1H3,(H,17,18,23)/t11-,13-,14-,15-/m1/s1
InChIKeyIVUMELDOHIYISA-NMFUWQPSSA-N
MW333.34 g/mol
LogP-0.09
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one (PubChem CID 10404573) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
PubChem CID10404573
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
SMILESCc1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1
InChIInChI=1S/C16H19N3O5/c1-9-2-4-10(5-3-9)17-12-6-7-19(16(23)18-12)15-14(22)13(21)11(8-20)24-15/h2-7,11,13-15,20-22H,8H2,1H3,(H,17,18,23)/t11-,13-,14-,15-/m1/s1
InChIKeyIVUMELDOHIYISA-NMFUWQPSSA-N
XLogP-0.09
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 7291906
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
CID 10087535
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dodecylamino)pyrimidin-2-one
CID 10454309
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one (CID 10404573) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one is Cc1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one?
The InChIKey is IVUMELDOHIYISA-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9-2-4-10(5-3-9)17-12-6-7-19(16(23)18-12)15-14(22)13(21)11(8-20)24-15/h2-7,11,13-15,20-22H,8H2,1H3,(H,17,18,23)/t11-,13-,14-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one has a molecular weight of 333.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one is sourced from PubChem (CID 10404573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).