3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C17H27N5O4 — CID 72899538

IUPAC3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C17H27N5O4/c1-11(2)12-9-22(10-13(12)18-16(25)20(3)4)15(24)6-8-21-7-5-14(23)19-17(21)26/h5,7,11-13H,6,8-10H2,1-4H3,(H,18,25)(H,19,23,26)/t12-,13+/m0/s1
InChIKeyQNEUBSZWSBJGPX-QWHCGFSZSA-N
MW365.43 g/mol
LogP-0.32
Rot. Bonds5

About 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72899538) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72899538
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C17H27N5O4/c1-11(2)12-9-22(10-13(12)18-16(25)20(3)4)15(24)6-8-21-7-5-14(23)19-17(21)26/h5,7,11-13H,6,8-10H2,1-4H3,(H,18,25)(H,19,23,26)/t12-,13+/m0/s1
InChIKeyQNEUBSZWSBJGPX-QWHCGFSZSA-N
XLogP-0.32
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72899538) is 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CC(C)[C@@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is QNEUBSZWSBJGPX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-11(2)12-9-22(10-13(12)18-16(25)20(3)4)15(24)6-8-21-7-5-14(23)19-17(21)26/h5,7,11-13H,6,8-10H2,1-4H3,(H,18,25)(H,19,23,26)/t12-,13+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 365.43 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72899538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).