1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea

C20H28N6O3 — CID 122320358

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1OC
InChIInChI=1S/C20H28N6O3/c1-25(2)18-15(13-21-19(24-18)26-10-6-5-7-11-26)23-20(27)22-14-8-9-16(28-3)17(12-14)29-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,22,23,27)
InChIKeyXNDNQCCLHQKWRP-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.19
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea

1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea (PubChem CID 122320358) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
PubChem CID122320358
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1OC
InChIInChI=1S/C20H28N6O3/c1-25(2)18-15(13-21-19(24-18)26-10-6-5-7-11-26)23-20(27)22-14-8-9-16(28-3)17(12-14)29-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,22,23,27)
InChIKeyXNDNQCCLHQKWRP-UHFFFAOYSA-N
XLogP3.19
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122320623
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 122320175
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-methoxybenzamide
CID 122320121
1-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(2-methylphenyl)urea
CID 91966423
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122320139
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxybenzamide
CID 91969303
4-acetyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzamide
CID 122320305
1-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3-(3,5-dimethylphenyl)urea
CID 91966490
(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122319992
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298472

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea (CID 122320358) is 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea is COc1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea?
The InChIKey is XNDNQCCLHQKWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-25(2)18-15(13-21-19(24-18)26-10-6-5-7-11-26)23-20(27)22-14-8-9-16(28-3)17(12-14)29-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea has a molecular weight of 400.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea is sourced from PubChem (CID 122320358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).