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

C25H30Cl2N6O3 — CID 56594866

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIInChI=1S/C25H30Cl2N6O3/c1-32(2)12-6-7-16-8-10-17(11-9-16)30-20-14-21(29-15-28-20)33(3)25(34)31-24-22(26)18(35-4)13-19(36-5)23(24)27/h8-11,13-15H,6-7,12H2,1-5H3,(H,31,34)(H,28,29,30)
InChIKeyZKXNIXASIHIFMC-UHFFFAOYSA-N
MW533.46 g/mol
LogP5.71
Rot. Bonds10

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 56594866) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea
PubChem CID56594866
Molecular FormulaC25H30Cl2N6O3
Molecular Weight533.46 g/mol
Exact Mass532.18
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIInChI=1S/C25H30Cl2N6O3/c1-32(2)12-6-7-16-8-10-17(11-9-16)30-20-14-21(29-15-28-20)33(3)25(34)31-24-22(26)18(35-4)13-19(36-5)23(24)27/h8-11,13-15H,6-7,12H2,1-5H3,(H,31,34)(H,28,29,30)
InChIKeyZKXNIXASIHIFMC-UHFFFAOYSA-N
XLogP5.71
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Infigratinib
CID 53235510
Infigratinib Phosphate
CID 56669626
H3b-6527
CID 118029202
FGFR inhibitor 21
CID 135317286
FGFR4 inhibitor 1
CID 146035890
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 54
CID 5327900
Fiin-1
CID 53348188
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118029140
US10131667, Example 8
CID 72945242
N-(4-((3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)ureido)methyl)phenyl)acrylamide
CID 73707531
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316982
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317017

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea (CID 56594866) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea?
The InChIKey is ZKXNIXASIHIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3/c1-32(2)12-6-7-16-8-10-17(11-9-16)30-20-14-21(29-15-28-20)33(3)25(34)31-24-22(26)18(35-4)13-19(36-5)23(24)27/h8-11,13-15H,6-7,12H2,1-5H3,(H,31,34)(H,28,29,30).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 533.46 g/mol, XLogP of 5.71, 10 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-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 56594866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).