1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C21H20N6O4 — CID 72712496

IUPAC1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](n3cc(-c4ccnc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N6O4/c1-12-9-26(21(30)23-20(12)29)19-8-17(18(11-28)31-19)27-10-16(24-25-27)14-6-7-22-15-5-3-2-4-13(14)15/h2-7,9-10,17-19,28H,8,11H2,1H3,(H,23,29,30)/t17-,18+,19+/m0/s1
InChIKeyKKCHRRQAKPDYPF-IPMKNSEASA-N
MW420.43 g/mol
LogP1.17
Rot. Bonds4

About 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 72712496) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID72712496
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](n3cc(-c4ccnc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N6O4/c1-12-9-26(21(30)23-20(12)29)19-8-17(18(11-28)31-19)27-10-16(24-25-27)14-6-7-22-15-5-3-2-4-13(14)15/h2-7,9-10,17-19,28H,8,11H2,1H3,(H,23,29,30)/t17-,18+,19+/m0/s1
InChIKeyKKCHRRQAKPDYPF-IPMKNSEASA-N
XLogP1.17
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,4S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46197453
1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857048
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-propyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118861454
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-pentyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857050
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11341745
N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide
CID 102148745
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;methane
CID 174884873
1-[(2R,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145631
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide
CID 127042852
1-[(2R,4S,5S)-4-(4-benzyltriazol-1-yl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4S,5S)-4-[4-(cyclopentylmethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidine-2,4-dione;1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160854545

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 72712496) is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](n3cc(-c4ccnc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KKCHRRQAKPDYPF-IPMKNSEASA-N. The full InChI is InChI=1S/C21H20N6O4/c1-12-9-26(21(30)23-20(12)29)19-8-17(18(11-28)31-19)27-10-16(24-25-27)14-6-7-22-15-5-3-2-4-13(14)15/h2-7,9-10,17-19,28H,8,11H2,1H3,(H,23,29,30)/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 420.43 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72712496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).