3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C18H31N5O2 — CID 95353157

IUPAC3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(C)CCN(C[C@@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C18H31N5O2/c1-18(2,3)16-19-11-14(12-20-16)21-17(24)23(9-8-22(4)5)13-15-7-6-10-25-15/h11-12,15H,6-10,13H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyQMDHCPGUCMZULW-HNNXBMFYSA-N
MW349.48 g/mol
LogP2.35
Rot. Bonds6

About 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95353157) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95353157
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(C)CCN(C[C@@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C18H31N5O2/c1-18(2,3)16-19-11-14(12-20-16)21-17(24)23(9-8-22(4)5)13-15-7-6-10-25-15/h11-12,15H,6-10,13H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyQMDHCPGUCMZULW-HNNXBMFYSA-N
XLogP2.35
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
1-[2-(dimethylamino)ethyl]-3-(1-methylindazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97434018
1-[2-(dimethylamino)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97445258
1-[2-(dimethylamino)ethyl]-3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97451974
N-[2-(dimethylamino)ethyl]-3-hydroxy-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 154739069
2-amino-N-[2-(dimethylamino)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 124755714
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181
3-(6-chloro-3-pyridinyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(2-phenoxyethyl)urea
CID 97444246
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
4-chloro-N-[2-(dimethylamino)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95282674
N-[2-(dimethylamino)ethyl]-2-(2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95158383
N-[2-(dimethylamino)ethyl]-4,6-dimethyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 97127632

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 95353157) is 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is CN(C)CCN(C[C@@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1.
What is the InChIKey of 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is QMDHCPGUCMZULW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-18(2,3)16-19-11-14(12-20-16)21-17(24)23(9-8-22(4)5)13-15-7-6-10-25-15/h11-12,15H,6-10,13H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95353157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).