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

C24H29N7O3 — CID 164788089

IUPAC3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)cc(OC)c1
InChIInChI=1S/C24H29N7O3/c1-30(24(32)29-18-12-20(33-2)14-21(13-18)34-3)23-15-22(26-16-27-23)28-17-4-6-19(7-5-17)31-10-8-25-9-11-31/h4-7,12-16,25H,8-11H2,1-3H3,(H,29,32)(H,26,27,28)
InChIKeyDLPZFCGSETYOOG-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.32
Rot. Bonds7

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

3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea (PubChem CID 164788089) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
PubChem CID164788089
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)cc(OC)c1
InChIInChI=1S/C24H29N7O3/c1-30(24(32)29-18-12-20(33-2)14-21(13-18)34-3)23-15-22(26-16-27-23)28-17-4-6-19(7-5-17)31-10-8-25-9-11-31/h4-7,12-16,25H,8-11H2,1-3H3,(H,29,32)(H,26,27,28)
InChIKeyDLPZFCGSETYOOG-UHFFFAOYSA-N
XLogP3.32
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.32
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-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 166717532
1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 174216516
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
1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
CID 163436418
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
CID 145348552
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dichlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dimethylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;ethane;1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-phenylurea
CID 165023371
ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 164983888
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
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
3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 56594742
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea (CID 164788089) is 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea is COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
The InChIKey is DLPZFCGSETYOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-30(24(32)29-18-12-20(33-2)14-21(13-18)34-3)23-15-22(26-16-27-23)28-17-4-6-19(7-5-17)31-10-8-25-9-11-31/h4-7,12-16,25H,8-11H2,1-3H3,(H,29,32)(H,26,27,28).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea?
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea has a molecular weight of 463.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea is sourced from PubChem (CID 164788089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).