4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one

C25H35N5O4 — CID 152808923

IUPAC4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCN(C)C(=O)C3)n2)c1
InChIInChI=1S/C25H35N5O4/c1-17-22(11-18-7-10-33-15-18)27-24(28-25(17)30-9-8-29(3)23(32)14-30)19-5-4-6-21(12-19)34-16-20(31)13-26-2/h4-6,12,18,20,26,31H,7-11,13-16H2,1-3H3/t18-,20?/m0/s1
InChIKeySQDNMSGTPSRUGO-LROBGIAVSA-N
MW469.59 g/mol
LogP1.27
Rot. Bonds9

About 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 152808923) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID152808923
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCN(C)C(=O)C3)n2)c1
InChIInChI=1S/C25H35N5O4/c1-17-22(11-18-7-10-33-15-18)27-24(28-25(17)30-9-8-29(3)23(32)14-30)19-5-4-6-21(12-19)34-16-20(31)13-26-2/h4-6,12,18,20,26,31H,7-11,13-16H2,1-3H3/t18-,20?/m0/s1
InChIKeySQDNMSGTPSRUGO-LROBGIAVSA-N
XLogP1.27
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
CID 147428130
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
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
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
1-[3-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883846
1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883896
1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883638
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
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118881187
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 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) is 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one is CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCN(C)C(=O)C3)n2)c1.
What is the InChIKey of 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is SQDNMSGTPSRUGO-LROBGIAVSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17-22(11-18-7-10-33-15-18)27-24(28-25(17)30-9-8-29(3)23(32)14-30)19-5-4-6-21(12-19)34-16-20(31)13-26-2/h4-6,12,18,20,26,31H,7-11,13-16H2,1-3H3/t18-,20?/m0/s1.
What are the key properties of 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 469.59 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 152808923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).