2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide

C23H32ClN5O4 — CID 118881275

IUPAC2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C(=O)N(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H32ClN5O4/c1-25-13-18(30)14-33-19-10-15(9-16(24)11-19)22-26-20(23(31)28(2)3)12-21(27-22)29(4)17-5-7-32-8-6-17/h9-12,17-18,25,30H,5-8,13-14H2,1-4H3
InChIKeyPYSFLGHFWKEUML-UHFFFAOYSA-N
MW477.99 g/mol
LogP2.07
Rot. Bonds9

About 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide

2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide (PubChem CID 118881275) has the molecular formula C23H32ClN5O4 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide
PubChem CID118881275
Molecular FormulaC23H32ClN5O4
Molecular Weight477.99 g/mol
Exact Mass477.21
IUPAC Name2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C(=O)N(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H32ClN5O4/c1-25-13-18(30)14-33-19-10-15(9-16(24)11-19)22-26-20(23(31)28(2)3)12-21(27-22)29(4)17-5-7-32-8-6-17/h9-12,17-18,25,30H,5-8,13-14H2,1-4H3
InChIKeyPYSFLGHFWKEUML-UHFFFAOYSA-N
XLogP2.07
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472807
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
CID 144708115
1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123251753
methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118881191
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881217
1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147238370
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881249
1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
CID 144708203
(2R)-1-(3,5-dichlorophenoxy)-3-(methylamino)propan-2-ol
CID 39352654
1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 144707991

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide (CID 118881275) is 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide is CNCC(O)COc1cc(Cl)cc(-c2nc(C(=O)N(C)C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is PYSFLGHFWKEUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O4/c1-25-13-18(30)14-33-19-10-15(9-16(24)11-19)22-26-20(23(31)28(2)3)12-21(27-22)29(4)17-5-7-32-8-6-17/h9-12,17-18,25,30H,5-8,13-14H2,1-4H3.
What are the key properties of 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide?
2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 477.99 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118881275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).