3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea

C21H29N5O2 — CID 126794942

IUPAC3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea
SMILESCCc1cc(N2CCC(NC(=O)N(C)Cc3ccccc3OC)CC2)ncn1
InChIInChI=1S/C21H29N5O2/c1-4-17-13-20(23-15-22-17)26-11-9-18(10-12-26)24-21(27)25(2)14-16-7-5-6-8-19(16)28-3/h5-8,13,15,18H,4,9-12,14H2,1-3H3,(H,24,27)
InChIKeyHHPJDBGRNWTYLJ-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.86
Rot. Bonds6

About 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea

3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea (PubChem CID 126794942) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea
PubChem CID126794942
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea
SMILESCCc1cc(N2CCC(NC(=O)N(C)Cc3ccccc3OC)CC2)ncn1
InChIInChI=1S/C21H29N5O2/c1-4-17-13-20(23-15-22-17)26-11-9-18(10-12-26)24-21(27)25(2)14-16-7-5-6-8-19(16)28-3/h5-8,13,15,18H,4,9-12,14H2,1-3H3,(H,24,27)
InChIKeyHHPJDBGRNWTYLJ-UHFFFAOYSA-N
XLogP2.86
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride
CID 119947419
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-phenylpyrrolidine-3-carboxamide
CID 136545875
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]quinoline-2-carboxamide
CID 154803218
4-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]butanamide
CID 119897919
4-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]butanamide;dihydrochloride
CID 119897918
N-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 62593889
(2R)-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]piperidine-2-carboxamide;dihydrochloride
CID 119897858
(2S)-2-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2-phenylacetamide
CID 96525935
1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603398
7-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]heptanamide
CID 119897857
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 87040459
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-3-propan-2-yloxetane-3-carboxamide
CID 154785490

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea (CID 126794942) is 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea is CCc1cc(N2CCC(NC(=O)N(C)Cc3ccccc3OC)CC2)ncn1.
What is the InChIKey of 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is HHPJDBGRNWTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-17-13-20(23-15-22-17)26-11-9-18(10-12-26)24-21(27)25(2)14-16-7-5-6-8-19(16)28-3/h5-8,13,15,18H,4,9-12,14H2,1-3H3,(H,24,27).
What are the key properties of 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 383.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 126794942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).