3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H22N4O6 — CID 134383929

IUPAC3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ccc(-c2ccnc(Cn3c(=O)ccn(C4OC(CO)C(O)C4O)c3=O)c2)cc1
InChIInChI=1S/C21H22N4O6/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(27)6-8-24(21(25)30)20-19(29)18(28)16(11-26)31-20/h1-9,16,18-20,26,28-29H,10-11,22H2
InChIKeyUMNDXRDZAQKBEO-UHFFFAOYSA-N
MW426.43 g/mol
LogP-0.69
Rot. Bonds5

About 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 134383929) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID134383929
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ccc(-c2ccnc(Cn3c(=O)ccn(C4OC(CO)C(O)C4O)c3=O)c2)cc1
InChIInChI=1S/C21H22N4O6/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(27)6-8-24(21(25)30)20-19(29)18(28)16(11-26)31-20/h1-9,16,18-20,26,28-29H,10-11,22H2
InChIKeyUMNDXRDZAQKBEO-UHFFFAOYSA-N
XLogP-0.69
TPSA152.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene
CID 142312423
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 153318984
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(2-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 142312248
[(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153318960
[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane
CID 142312441
[5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312331
[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 153318980
[5-[2,4-dioxo-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312321
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 134383899
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-pyridin-2-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-pyridin-4-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 158614385
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 134383929) is 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Nc1ccc(-c2ccnc(Cn3c(=O)ccn(C4OC(CO)C(O)C4O)c3=O)c2)cc1.
What is the InChIKey of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UMNDXRDZAQKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(27)6-8-24(21(25)30)20-19(29)18(28)16(11-26)31-20/h1-9,16,18-20,26,28-29H,10-11,22H2.
What are the key properties of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 426.43 g/mol, XLogP of -0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 134383929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).