3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea

C24H25Cl2FN6O4 — CID 123189598

IUPAC3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea
SMILESC=CC1(Nc2cccc(F)c2Nc2cc(N(C)C(=O)NC3=C(Cl)C(OC)CC(OC)=C3Cl)ncn2)CO1
InChIInChI=1S/C24H25Cl2FN6O4/c1-5-24(11-37-24)32-14-8-6-7-13(27)21(14)30-17-10-18(29-12-28-17)33(2)23(34)31-22-19(25)15(35-3)9-16(36-4)20(22)26/h5-8,10,12,15,32H,1,9,11H2,2-4H3,(H,31,34)(H,28,29,30)
InChIKeyZZMJVTLZIQWKIA-UHFFFAOYSA-N
MW551.41 g/mol
LogP4.80
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 123189598) has the molecular formula C24H25Cl2FN6O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea
PubChem CID123189598
Molecular FormulaC24H25Cl2FN6O4
Molecular Weight551.41 g/mol
Exact Mass550.13
IUPAC Name3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea
SMILESC=CC1(Nc2cccc(F)c2Nc2cc(N(C)C(=O)NC3=C(Cl)C(OC)CC(OC)=C3Cl)ncn2)CO1
InChIInChI=1S/C24H25Cl2FN6O4/c1-5-24(11-37-24)32-14-8-6-7-13(27)21(14)30-17-10-18(29-12-28-17)33(2)23(34)31-22-19(25)15(35-3)9-16(36-4)20(22)26/h5-8,10,12,15,32H,1,9,11H2,2-4H3,(H,31,34)(H,28,29,30)
InChIKeyZZMJVTLZIQWKIA-UHFFFAOYSA-N
XLogP4.80
TPSA113.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea (CID 123189598) is 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea is C=CC1(Nc2cccc(F)c2Nc2cc(N(C)C(=O)NC3=C(Cl)C(OC)CC(OC)=C3Cl)ncn2)CO1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea?
The InChIKey is ZZMJVTLZIQWKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN6O4/c1-5-24(11-37-24)32-14-8-6-7-13(27)21(14)30-17-10-18(29-12-28-17)33(2)23(34)31-22-19(25)15(35-3)9-16(36-4)20(22)26/h5-8,10,12,15,32H,1,9,11H2,2-4H3,(H,31,34)(H,28,29,30).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea?
3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 551.41 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1-[6-[2-[(2-ethenyloxiran-2-yl)amino]-6-fluoroanilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 123189598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).