1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea

C22H29N5O3 — CID 95150746

IUPAC1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
SMILESO=C(NC[C@@H]([C@H]1CCOC1)N1CCCC1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C22H29N5O3/c28-21(24-14-20(18-7-12-30-16-18)26-9-1-2-10-26)25-19-6-3-5-17(13-19)15-27-11-4-8-23-22(27)29/h3-6,8,11,13,18,20H,1-2,7,9-10,12,14-16H2,(H2,24,25,28)/t18-,20-/m0/s1
InChIKeyWXEUXHUPGQSLOO-ICSRJNTNSA-N
MW411.51 g/mol
LogP1.91
Rot. Bonds7

About 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea

1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea (PubChem CID 95150746) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
PubChem CID95150746
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
SMILESO=C(NC[C@@H]([C@H]1CCOC1)N1CCCC1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C22H29N5O3/c28-21(24-14-20(18-7-12-30-16-18)26-9-1-2-10-26)25-19-6-3-5-17(13-19)15-27-11-4-8-23-22(27)29/h3-6,8,11,13,18,20H,1-2,7,9-10,12,14-16H2,(H2,24,25,28)/t18-,20-/m0/s1
InChIKeyWXEUXHUPGQSLOO-ICSRJNTNSA-N
XLogP1.91
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 51118978
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CID 52534084
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534082
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116384
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
1-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 94031834
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CID 47049752
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
1-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]-3-[2-(pyrazol-1-ylmethyl)phenyl]urea
CID 51945979
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CID 166197402
9-amino-N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
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CID 98723345

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea (CID 95150746) is 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea is O=C(NC[C@@H]([C@H]1CCOC1)N1CCCC1)Nc1cccc(Cn2cccnc2=O)c1.
What is the InChIKey of 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The InChIKey is WXEUXHUPGQSLOO-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-21(24-14-20(18-7-12-30-16-18)26-9-1-2-10-26)25-19-6-3-5-17(13-19)15-27-11-4-8-23-22(27)29/h3-6,8,11,13,18,20H,1-2,7,9-10,12,14-16H2,(H2,24,25,28)/t18-,20-/m0/s1.
What are the key properties of 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea has a molecular weight of 411.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 95150746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).