2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide

C26H36N4O5 — CID 147428130

IUPAC2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(C(=O)NC3CCOCC3)n2)c1
InChIInChI=1S/C26H36N4O5/c1-17-23(12-18-6-9-34-15-18)29-25(30-24(17)26(32)28-20-7-10-33-11-8-20)19-4-3-5-22(13-19)35-16-21(31)14-27-2/h3-5,13,18,20-21,27,31H,6-12,14-16H2,1-2H3,(H,28,32)
InChIKeyDTUKWQQWLIPUMW-UHFFFAOYSA-N
MW484.60 g/mol
LogP1.90
Rot. Bonds10

About 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide

2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 147428130) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
PubChem CID147428130
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Name2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(C(=O)NC3CCOCC3)n2)c1
InChIInChI=1S/C26H36N4O5/c1-17-23(12-18-6-9-34-15-18)29-25(30-24(17)26(32)28-20-7-10-33-11-8-20)19-4-3-5-22(13-19)35-16-21(31)14-27-2/h3-5,13,18,20-21,27,31H,6-12,14-16H2,1-2H3,(H,28,32)
InChIKeyDTUKWQQWLIPUMW-UHFFFAOYSA-N
XLogP1.90
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147690304
4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 152808923
1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 149420309
1-[3-[4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 149074943
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 160620819
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147307722
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide (CID 147428130) is 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide is CNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(C(=O)NC3CCOCC3)n2)c1.
What is the InChIKey of 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is DTUKWQQWLIPUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-17-23(12-18-6-9-34-15-18)29-25(30-24(17)26(32)28-20-7-10-33-11-8-20)19-4-3-5-22(13-19)35-16-21(31)14-27-2/h3-5,13,18,20-21,27,31H,6-12,14-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide?
2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 147428130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).