1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea

C24H27Cl2N7O3 — CID 174216516

IUPAC1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(OC)c(Cl)c(N(C)C(=O)Nc2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)c1Cl
InChIInChI=1S/C24H27Cl2N7O3/c1-32(23-21(25)17(35-2)12-18(36-3)22(23)26)24(34)31-20-13-19(28-14-29-20)30-15-4-6-16(7-5-15)33-10-8-27-9-11-33/h4-7,12-14,27H,8-11H2,1-3H3,(H2,28,29,30,31,34)
InChIKeyJLYHKSYHYAETPH-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.62
Rot. Bonds7

About 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea

1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea (PubChem CID 174216516) has the molecular formula C24H27Cl2N7O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
PubChem CID174216516
Molecular FormulaC24H27Cl2N7O3
Molecular Weight532.43 g/mol
Exact Mass531.16
IUPAC Name1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(OC)c(Cl)c(N(C)C(=O)Nc2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)c1Cl
InChIInChI=1S/C24H27Cl2N7O3/c1-32(23-21(25)17(35-2)12-18(36-3)22(23)26)24(34)31-20-13-19(28-14-29-20)30-15-4-6-16(7-5-15)33-10-8-27-9-11-33/h4-7,12-14,27H,8-11H2,1-3H3,(H2,28,29,30,31,34)
InChIKeyJLYHKSYHYAETPH-UHFFFAOYSA-N
XLogP4.62
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
CID 145348552
tert-butyl 4-[4-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 165042329
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 155709939
2,6-dichloro-3,5-dimethoxyaniline;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 158466243
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
CID 87129194
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539
3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 166717532

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea (CID 174216516) is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea is COc1cc(OC)c(Cl)c(N(C)C(=O)Nc2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The InChIKey is JLYHKSYHYAETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N7O3/c1-32(23-21(25)17(35-2)12-18(36-3)22(23)26)24(34)31-20-13-19(28-14-29-20)30-15-4-6-16(7-5-15)33-10-8-27-9-11-33/h4-7,12-14,27H,8-11H2,1-3H3,(H2,28,29,30,31,34).
What are the key properties of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea has a molecular weight of 532.43 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea is sourced from PubChem (CID 174216516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).