3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea

C27H32Cl2N6O3 — CID 23630291

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea
SMILESCCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIInChI=1S/C27H32Cl2N6O3/c1-5-35-12-10-18(11-13-35)17-6-8-19(9-7-17)32-22-15-23(31-16-30-22)34(2)27(36)33-26-24(28)20(37-3)14-21(38-4)25(26)29/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,33,36)(H,30,31,32)
InChIKeyMAYIXESJSMZIQJ-UHFFFAOYSA-N
MW559.50 g/mol
LogP6.41
Rot. Bonds8

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 23630291) has the molecular formula C27H32Cl2N6O3 and a molecular weight of 559.50 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea
PubChem CID23630291
Molecular FormulaC27H32Cl2N6O3
Molecular Weight559.50 g/mol
Exact Mass558.19
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea
SMILESCCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIInChI=1S/C27H32Cl2N6O3/c1-5-35-12-10-18(11-13-35)17-6-8-19(9-7-17)32-22-15-23(31-16-30-22)34(2)27(36)33-26-24(28)20(37-3)14-21(38-4)25(26)29/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,33,36)(H,30,31,32)
InChIKeyMAYIXESJSMZIQJ-UHFFFAOYSA-N
XLogP6.41
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea (CID 23630291) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea is CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea?
The InChIKey is MAYIXESJSMZIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O3/c1-5-35-12-10-18(11-13-35)17-6-8-19(9-7-17)32-22-15-23(31-16-30-22)34(2)27(36)33-26-24(28)20(37-3)14-21(38-4)25(26)29/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,33,36)(H,30,31,32).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 559.50 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 23630291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).