3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea

C16H24N4OS — CID 97224053

IUPAC3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea
SMILESCCS[C@H]1CC[C@@H](N(C)C(=O)Nc2cnc(C3CC3)nc2)C1
InChIInChI=1S/C16H24N4OS/c1-3-22-14-7-6-13(8-14)20(2)16(21)19-12-9-17-15(18-10-12)11-4-5-11/h9-11,13-14H,3-8H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyZKKQOXPXKXVBLO-KGLIPLIRSA-N
MW320.46 g/mol
LogP3.49
Rot. Bonds5

About 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea

3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea (PubChem CID 97224053) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea
PubChem CID97224053
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea
SMILESCCS[C@H]1CC[C@@H](N(C)C(=O)Nc2cnc(C3CC3)nc2)C1
InChIInChI=1S/C16H24N4OS/c1-3-22-14-7-6-13(8-14)20(2)16(21)19-12-9-17-15(18-10-12)11-4-5-11/h9-11,13-14H,3-8H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyZKKQOXPXKXVBLO-KGLIPLIRSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The IUPAC name of 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea (CID 97224053) is 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea.
What is the SMILES notation for 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The canonical SMILES for 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea is CCS[C@H]1CC[C@@H](N(C)C(=O)Nc2cnc(C3CC3)nc2)C1.
What is the InChIKey of 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea?
The InChIKey is ZKKQOXPXKXVBLO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-3-22-14-7-6-13(8-14)20(2)16(21)19-12-9-17-15(18-10-12)11-4-5-11/h9-11,13-14H,3-8H2,1-2H3,(H,19,21)/t13-,14+/m1/s1.
What are the key properties of 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea?
3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea has a molecular weight of 320.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpyrimidin-5-yl)-1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methylurea is sourced from PubChem (CID 97224053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).