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

C26H31Cl2N7O3 — CID 23630305

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIInChI=1S/C26H31Cl2N7O3/c1-33-8-10-35(11-9-33)15-17-6-5-7-18(12-17)31-21-14-22(30-16-29-21)34(2)26(36)32-25-23(27)19(37-3)13-20(38-4)24(25)28/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,32,36)(H,29,30,31)
InChIKeyNHAXYOVOGZMIOE-UHFFFAOYSA-N
MW560.49 g/mol
LogP4.96
Rot. Bonds8

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea (PubChem CID 23630305) has the molecular formula C26H31Cl2N7O3 and a molecular weight of 560.49 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea
PubChem CID23630305
Molecular FormulaC26H31Cl2N7O3
Molecular Weight560.49 g/mol
Exact Mass559.19
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIInChI=1S/C26H31Cl2N7O3/c1-33-8-10-35(11-9-33)15-17-6-5-7-18(12-17)31-21-14-22(30-16-29-21)34(2)26(36)32-25-23(27)19(37-3)13-20(38-4)24(25)28/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,32,36)(H,29,30,31)
InChIKeyNHAXYOVOGZMIOE-UHFFFAOYSA-N
XLogP4.96
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea (CID 23630305) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea?
The InChIKey is NHAXYOVOGZMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N7O3/c1-33-8-10-35(11-9-33)15-17-6-5-7-18(12-17)31-21-14-22(30-16-29-21)34(2)26(36)32-25-23(27)19(37-3)13-20(38-4)24(25)28/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,32,36)(H,29,30,31).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea has a molecular weight of 560.49 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 23630305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).