1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea

C13H20N4O3 — CID 164631077

IUPAC1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea
SMILESCOCCN(C(=O)NCc1ncccn1)[C@H]1CCOC1
InChIInChI=1S/C13H20N4O3/c1-19-8-6-17(11-3-7-20-10-11)13(18)16-9-12-14-4-2-5-15-12/h2,4-5,11H,3,6-10H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyPUSYJMCXTINZCS-NSHDSACASA-N
MW280.33 g/mol
LogP0.42
Rot. Bonds6

About 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea

1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea (PubChem CID 164631077) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea
PubChem CID164631077
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea
SMILESCOCCN(C(=O)NCc1ncccn1)[C@H]1CCOC1
InChIInChI=1S/C13H20N4O3/c1-19-8-6-17(11-3-7-20-10-11)13(18)16-9-12-14-4-2-5-15-12/h2,4-5,11H,3,6-10H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyPUSYJMCXTINZCS-NSHDSACASA-N
XLogP0.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489755
Ethyl 2-[(4-pyrimidin-2-ylpiperazinyl)carbonylamino]acetate
CID 17174442
1-(1-Methoxypropan-2-yl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45831205
1-(Oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51081506
1-(Oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51082770
N-(oxolan-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 51084923
1-{4-[(Dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}-3-(3-methoxypropyl)urea
CID 91911071
1-{4-[(Dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}-3-(2-methoxyethyl)urea
CID 91911076
(4S)-4-propan-2-yl-3-[2-(1-pyrimidin-2-ylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489997
rac-4-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 145874812
rac-4-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine dihydrochloride
CID 145909717
rac-(3R,4R)-N3-(2-methylpyrimidin-4-yl)oxane-3,4-diamine dihydrochloride
CID 165604794

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea (CID 164631077) is 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea is COCCN(C(=O)NCc1ncccn1)[C@H]1CCOC1.
What is the InChIKey of 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea?
The InChIKey is PUSYJMCXTINZCS-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3/c1-19-8-6-17(11-3-7-20-10-11)13(18)16-9-12-14-4-2-5-15-12/h2,4-5,11H,3,6-10H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea?
1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea has a molecular weight of 280.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-[(3S)-oxolan-3-yl]-3-(pyrimidin-2-ylmethyl)urea is sourced from PubChem (CID 164631077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).