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

C27H34N4O5 — CID 118881348

IUPAC1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C27H34N4O5/c1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20/h4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31)
InChIKeyRKBNDHPKZMPJTN-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.38
Rot. Bonds11

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

1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881348) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881348
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C27H34N4O5/c1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20/h4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31)
InChIKeyRKBNDHPKZMPJTN-UHFFFAOYSA-N
XLogP3.38
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881348) is 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RKBNDHPKZMPJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20/h4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 494.59 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).