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

C21H31N5O3 — CID 85471501

IUPAC1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N(C)C)n2)c1
InChIInChI=1S/C21H31N5O3/c1-22-13-17(27)14-29-18-6-4-5-15(11-18)21-24-19(12-20(25-21)26(2)3)23-16-7-9-28-10-8-16/h4-6,11-12,16-17,22,27H,7-10,13-14H2,1-3H3,(H,23,24,25)
InChIKeyFHWPQQNYLXPSHI-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.76
Rot. Bonds9

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

1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471501) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471501
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N(C)C)n2)c1
InChIInChI=1S/C21H31N5O3/c1-22-13-17(27)14-29-18-6-4-5-15(11-18)21-24-19(12-20(25-21)26(2)3)23-16-7-9-28-10-8-16/h4-6,11-12,16-17,22,27H,7-10,13-14H2,1-3H3,(H,23,24,25)
InChIKeyFHWPQQNYLXPSHI-UHFFFAOYSA-N
XLogP1.76
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471501) is 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N(C)C)n2)c1.
What is the InChIKey of 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FHWPQQNYLXPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-22-13-17(27)14-29-18-6-4-5-15(11-18)21-24-19(12-20(25-21)26(2)3)23-16-7-9-28-10-8-16/h4-6,11-12,16-17,22,27H,7-10,13-14H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 401.51 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).