methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate

C16H17BrN4O2 — CID 155463506

IUPACmethyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NC3CC3)n2)ccc1Br
InChIInChI=1S/C16H17BrN4O2/c1-9-8-18-16(21-14(9)19-10-3-4-10)20-11-5-6-13(17)12(7-11)15(22)23-2/h5-8,10H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyPCEMZGQVLAYCHH-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.65
Rot. Bonds5

About methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate

methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 155463506) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
PubChem CID155463506
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Namemethyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NC3CC3)n2)ccc1Br
InChIInChI=1S/C16H17BrN4O2/c1-9-8-18-16(21-14(9)19-10-3-4-10)20-11-5-6-13(17)12(7-11)15(22)23-2/h5-8,10H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyPCEMZGQVLAYCHH-UHFFFAOYSA-N
XLogP3.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate
CID 155463490
methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463517
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 123184963
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one
CID 89432659

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate (CID 155463506) is methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(Nc2ncc(C)c(NC3CC3)n2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is PCEMZGQVLAYCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-9-8-18-16(21-14(9)19-10-3-4-10)20-11-5-6-13(17)12(7-11)15(22)23-2/h5-8,10H,3-4H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 377.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 155463506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).