1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

C28H35ClN4O6 — CID 85473057

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H35ClN4O6/c1-30-17-22(34)18-39-23-13-20(12-21(29)15-23)28-31-24(19-4-5-25-26(14-19)38-11-10-37-25)16-27(32-28)33(6-8-35-2)7-9-36-3/h4-5,12-16,22,30,34H,6-11,17-18H2,1-3H3
InChIKeyFVSJEKCHJJNEDK-UHFFFAOYSA-N
MW559.06 g/mol
LogP3.29
Rot. Bonds14

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85473057) has the molecular formula C28H35ClN4O6 and a molecular weight of 559.06 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID85473057
Molecular FormulaC28H35ClN4O6
Molecular Weight559.06 g/mol
Exact Mass558.22
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H35ClN4O6/c1-30-17-22(34)18-39-23-13-20(12-21(29)15-23)28-31-24(19-4-5-25-26(14-19)38-11-10-37-25)16-27(32-28)33(6-8-35-2)7-9-36-3/h4-5,12-16,22,30,34H,6-11,17-18H2,1-3H3
InChIKeyFVSJEKCHJJNEDK-UHFFFAOYSA-N
XLogP3.29
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 85473057) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FVSJEKCHJJNEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O6/c1-30-17-22(34)18-39-23-13-20(12-21(29)15-23)28-31-24(19-4-5-25-26(14-19)38-11-10-37-25)16-27(32-28)33(6-8-35-2)7-9-36-3/h4-5,12-16,22,30,34H,6-11,17-18H2,1-3H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 559.06 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85473057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).