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

C28H38N4O6 — CID 85472808

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H38N4O6/c1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3
InChIKeyNFQUYAQAQLBZFO-UHFFFAOYSA-N
MW526.63 g/mol
LogP2.89
Rot. Bonds16

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

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472808) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472808
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H38N4O6/c1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3
InChIKeyNFQUYAQAQLBZFO-UHFFFAOYSA-N
XLogP2.89
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123209289
1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472163
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 157433165
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881249
1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881168
1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145047670
methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118881191
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881352
(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216423
1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048058

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472808) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NFQUYAQAQLBZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 526.63 g/mol, XLogP of 2.89, 16 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-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).