1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C22H33N5O3 — CID 85471642

IUPAC1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C22H33N5O3/c1-23-14-18(28)15-30-19-7-5-6-16(12-19)22-24-20(26(2)3)13-21(25-22)27(4)17-8-10-29-11-9-17/h5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3
InChIKeyAWDAYEURKNOTFW-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.78
Rot. Bonds9

About 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471642) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471642
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C22H33N5O3/c1-23-14-18(28)15-30-19-7-5-6-16(12-19)22-24-20(26(2)3)13-21(25-22)27(4)17-8-10-29-11-9-17/h5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3
InChIKeyAWDAYEURKNOTFW-UHFFFAOYSA-N
XLogP1.78
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471642) is 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AWDAYEURKNOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-23-14-18(28)15-30-19-7-5-6-16(12-19)22-24-20(26(2)3)13-21(25-22)27(4)17-8-10-29-11-9-17/h5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3.
What are the key properties of 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 415.54 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).