3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

C18H22N4O3 — CID 47849575

IUPAC3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
SMILESCOc1ncccc1NC(=O)N(Cc1ccncc1)CC1CCCO1
InChIInChI=1S/C18H22N4O3/c1-24-17-16(5-2-8-20-17)21-18(23)22(13-15-4-3-11-25-15)12-14-6-9-19-10-7-14/h2,5-10,15H,3-4,11-13H2,1H3,(H,21,23)
InChIKeyDFEPWTIVGLRWOJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.70
Rot. Bonds6

About 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 47849575) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID47849575
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
SMILESCOc1ncccc1NC(=O)N(Cc1ccncc1)CC1CCCO1
InChIInChI=1S/C18H22N4O3/c1-24-17-16(5-2-8-20-17)21-18(23)22(13-15-4-3-11-25-15)12-14-6-9-19-10-7-14/h2,5-10,15H,3-4,11-13H2,1H3,(H,21,23)
InChIKeyDFEPWTIVGLRWOJ-UHFFFAOYSA-N
XLogP2.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-(pyridin-4-ylmethyl)urea
CID 97282057
1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
3-[(2-methoxy-3-pyridinyl)methyl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 94077984
1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-quinolin-8-ylurea
CID 95152122
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
1,1-bis[[(2R)-oxolan-2-yl]methyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 52520502
methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
CID 94547950
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94503654
1-ethyl-3-(2-methoxy-3-pyridinyl)-1-[[(3S)-oxolan-3-yl]methyl]urea
CID 94147343

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea (CID 47849575) is 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea is COc1ncccc1NC(=O)N(Cc1ccncc1)CC1CCCO1.
What is the InChIKey of 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is DFEPWTIVGLRWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-17-16(5-2-8-20-17)21-18(23)22(13-15-4-3-11-25-15)12-14-6-9-19-10-7-14/h2,5-10,15H,3-4,11-13H2,1H3,(H,21,23).
What are the key properties of 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea?
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 342.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 47849575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).