1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione

C19H25N3O4 — CID 110154034

IUPAC1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@@H](CN[C@@H](C)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O4/c1-11-10-22(19(26)21-18(11)25)15-8-14(16(23)17(15)24)9-20-12(2)13-6-4-3-5-7-13/h3-7,10,12,14-17,20,23-24H,8-9H2,1-2H3,(H,21,25,26)/t12-,14-,15+,16+,17+/m0/s1
InChIKeyKMTKPWFRGBTCLC-WSOGKROESA-N
MW359.43 g/mol
LogP0.48
Rot. Bonds5

About 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione

1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione (PubChem CID 110154034) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
PubChem CID110154034
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@@H](CN[C@@H](C)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O4/c1-11-10-22(19(26)21-18(11)25)15-8-14(16(23)17(15)24)9-20-12(2)13-6-4-3-5-7-13/h3-7,10,12,14-17,20,23-24H,8-9H2,1-2H3,(H,21,25,26)/t12-,14-,15+,16+,17+/m0/s1
InChIKeyKMTKPWFRGBTCLC-WSOGKROESA-N
XLogP0.48
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione (CID 110154034) is 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2C[C@@H](CN[C@@H](C)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KMTKPWFRGBTCLC-WSOGKROESA-N. The full InChI is InChI=1S/C19H25N3O4/c1-11-10-22(19(26)21-18(11)25)15-8-14(16(23)17(15)24)9-20-12(2)13-6-4-3-5-7-13/h3-7,10,12,14-17,20,23-24H,8-9H2,1-2H3,(H,21,25,26)/t12-,14-,15+,16+,17+/m0/s1.
What are the key properties of 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione?
1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).