1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C23H31ClN4O3 — CID 118881320

IUPAC1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1
InChIInChI=1S/C23H31ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,18-19,25,29H,1,5-8,13-14H2,2-4H3
InChIKeyAJUVCSCEWLTMQX-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.40
Rot. Bonds9

About 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881320) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881320
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1
InChIInChI=1S/C23H31ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,18-19,25,29H,1,5-8,13-14H2,2-4H3
InChIKeyAJUVCSCEWLTMQX-UHFFFAOYSA-N
XLogP3.40
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,6 Bis anilino pyrimidine deriv. 13
CID 6539016
2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44531381
6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70977804
US10633389, Example 500-1a
CID 118881208
US10633389, Example 518-1a
CID 118881217
US10633389, Example 578-1a
CID 118881281
US10633389, Example 586-1a
CID 118881288
US10633389, Example 594-1a
CID 118881297
US10633389, Example 596-1a
CID 118881298
US10633389, Example 595-1a
CID 118881299
US10633389, Example 613-1a
CID 118881317
US10633389, Example 446-1a
CID 118883530

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881320) is 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1.
What is the InChIKey of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AJUVCSCEWLTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,18-19,25,29H,1,5-8,13-14H2,2-4H3.
What are the key properties of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 446.98 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).