1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol

C18H19BrN6O2 — CID 143697320

IUPAC1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(Nc2ccc(Nc3ncccn3)cc2)ncc1Br
InChIInChI=1S/C18H19BrN6O2/c1-18(2,26)11-27-15-14(19)10-22-17(25-15)24-13-6-4-12(5-7-13)23-16-20-8-3-9-21-16/h3-10,26H,11H2,1-2H3,(H,20,21,23)(H,22,24,25)
InChIKeyPIJGQMZMIQFRIR-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.67
Rot. Bonds7

About 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol

1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol (PubChem CID 143697320) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol
PubChem CID143697320
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(Nc2ccc(Nc3ncccn3)cc2)ncc1Br
InChIInChI=1S/C18H19BrN6O2/c1-18(2,26)11-27-15-14(19)10-22-17(25-15)24-13-6-4-12(5-7-13)23-16-20-8-3-9-21-16/h3-10,26H,11H2,1-2H3,(H,20,21,23)(H,22,24,25)
InChIKeyPIJGQMZMIQFRIR-UHFFFAOYSA-N
XLogP3.67
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol with MolForge

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Related Compounds

(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764060
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
N-[3-(2-aminoethoxy)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106998107
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methoxypyrimidin-2-amine
CID 107616386
5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
CID 10277901
N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106999908
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186480
N-[4-(pyrimidin-2-ylamino)phenyl]acetamide
CID 123760459
2-methyl-1-pyridin-2-yloxypropan-2-ol
CID 89434781

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol (CID 143697320) is 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol is CC(C)(O)COc1nc(Nc2ccc(Nc3ncccn3)cc2)ncc1Br.
What is the InChIKey of 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The InChIKey is PIJGQMZMIQFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O2/c1-18(2,26)11-27-15-14(19)10-22-17(25-15)24-13-6-4-12(5-7-13)23-16-20-8-3-9-21-16/h3-10,26H,11H2,1-2H3,(H,20,21,23)(H,22,24,25).
What are the key properties of 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol?
1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol has a molecular weight of 431.29 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 143697320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).