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

C28H36N4O6 — CID 85472806

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H36N4O6/c1-29-18-22(33)19-38-23-6-4-5-21(15-23)28-30-24(20-7-8-25-26(16-20)37-14-13-36-25)17-27(31-28)32(9-11-34-2)10-12-35-3/h4-8,15-17,22,29,33H,9-14,18-19H2,1-3H3
InChIKeyGLDXWFYCRYRKAX-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.64
Rot. Bonds14

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

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472806) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 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]phenoxy]-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]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472806
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H36N4O6/c1-29-18-22(33)19-38-23-6-4-5-21(15-23)28-30-24(20-7-8-25-26(16-20)37-14-13-36-25)17-27(31-28)32(9-11-34-2)10-12-35-3/h4-8,15-17,22,29,33H,9-14,18-19H2,1-3H3
InChIKeyGLDXWFYCRYRKAX-UHFFFAOYSA-N
XLogP2.64
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]phenoxy]-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]phenoxy]-3-(methylamino)propan-2-ol (CID 85472806) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]phenoxy]-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]phenoxy]-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]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-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]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GLDXWFYCRYRKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-29-18-22(33)19-38-23-6-4-5-21(15-23)28-30-24(20-7-8-25-26(16-20)37-14-13-36-25)17-27(31-28)32(9-11-34-2)10-12-35-3/h4-8,15-17,22,29,33H,9-14,18-19H2,1-3H3.
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]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 524.62 g/mol, XLogP of 2.64, 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]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).