4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C21H27N5O3 — CID 122192143

IUPAC4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN(C)C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O3/c1-14-11-26(13-15(14)12-25(2)3)19-7-8-22-21(24-19)23-16-9-17(27-4)20(29-6)18(10-16)28-5/h7-11,13H,12H2,1-6H3,(H,22,23,24)
InChIKeyJINKHEXGOBBTJS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.41
Rot. Bonds8

About 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 122192143) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID122192143
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN(C)C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O3/c1-14-11-26(13-15(14)12-25(2)3)19-7-8-22-21(24-19)23-16-9-17(27-4)20(29-6)18(10-16)28-5/h7-11,13H,12H2,1-6H3,(H,22,23,24)
InChIKeyJINKHEXGOBBTJS-UHFFFAOYSA-N
XLogP3.41
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2h
CID 5329421
1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 6539195
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
Casein Kinase II Inhibitor IV
CID 11453158
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
4-Pyridin-3-yloxy-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 44521016
(3s)-N-(4-Methylbenzyl)-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide
CID 56596558
N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine
CID 59507470

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 122192143) is 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-n3cc(C)c(CN(C)C)c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is JINKHEXGOBBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-11-26(13-15(14)12-25(2)3)19-7-8-22-21(24-19)23-16-9-17(27-4)20(29-6)18(10-16)28-5/h7-11,13H,12H2,1-6H3,(H,22,23,24).
What are the key properties of 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 397.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 122192143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).