1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione

C18H24N6O4 — CID 110160389

IUPAC1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1nc(N)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H24N6O4/c1-9-6-24(18(28)22-16(9)27)13-7-23(8-14(13)25)15(26)5-4-12-10(2)20-17(19)21-11(12)3/h6,13-14,25H,4-5,7-8H2,1-3H3,(H2,19,20,21)(H,22,27,28)/t13-,14-/m1/s1
InChIKeyQGBZDJGOLDFWDX-ZIAGYGMSSA-N
MW388.43 g/mol
LogP-0.79
Rot. Bonds4

About 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110160389) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110160389
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1nc(N)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H24N6O4/c1-9-6-24(18(28)22-16(9)27)13-7-23(8-14(13)25)15(26)5-4-12-10(2)20-17(19)21-11(12)3/h6,13-14,25H,4-5,7-8H2,1-3H3,(H2,19,20,21)(H,22,27,28)/t13-,14-/m1/s1
InChIKeyQGBZDJGOLDFWDX-ZIAGYGMSSA-N
XLogP-0.79
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175656725
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154422
1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661408
1-[(3S,4S)-1-cyclohexyl-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 133065275
1-[(4R)-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 138975124
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(3R,4R)-1-(4-aminobutanoyl)-4-hydroxy-4-methylpiperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661587
1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163054
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296617
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione (CID 110160389) is 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione is Cc1nc(N)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QGBZDJGOLDFWDX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-9-6-24(18(28)22-16(9)27)13-7-23(8-14(13)25)15(26)5-4-12-10(2)20-17(19)21-11(12)3/h6,13-14,25H,4-5,7-8H2,1-3H3,(H2,19,20,21)(H,22,27,28)/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 388.43 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110160389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).