2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile

C27H34N4O2 — CID 159163664

IUPAC2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile
SMILESCc1ccc(OCC#N)c(C(C)C)c1.Cc1ccc(Oc2cnc(C)nc2N)c(C(C)C)c1
InChIInChI=1S/C15H19N3O.C12H15NO/c1-9(2)12-7-10(3)5-6-13(12)19-14-8-17-11(4)18-15(14)16;1-9(2)11-8-10(3)4-5-12(11)14-7-6-13/h5-9H,1-4H3,(H2,16,17,18);4-5,8-9H,7H2,1-3H3
InChIKeyKKUPCLPMJLMENJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP6.61
Rot. Bonds6

About 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile

2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile (PubChem CID 159163664) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile
PubChem CID159163664
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile
SMILESCc1ccc(OCC#N)c(C(C)C)c1.Cc1ccc(Oc2cnc(C)nc2N)c(C(C)C)c1
InChIInChI=1S/C15H19N3O.C12H15NO/c1-9(2)12-7-10(3)5-6-13(12)19-14-8-17-11(4)18-15(14)16;1-9(2)11-8-10(3)4-5-12(11)14-7-6-13/h5-9H,1-4H3,(H2,16,17,18);4-5,8-9H,7H2,1-3H3
InChIKeyKKUPCLPMJLMENJ-UHFFFAOYSA-N
XLogP6.61
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
2-methyl-5-[(2-methylselanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-amine
CID 158850448
5-[4-methoxy-5-(1-methoxyethyl)-2-propan-2-ylphenoxy]-2-methylpyrimidin-4-amine
CID 147984735
2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
CID 63326461
2-[2-[1-(ethylamino)ethyl]-4-methylphenoxy]acetonitrile
CID 60887297
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
5-[[2-[cyclopropyl(methyl)amino]-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine
CID 159145940
[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]urea
CID 158445340
2-methyl-5-[(3-propan-2-yl-1,7-naphthyridin-4-yl)oxy]pyrimidin-4-amine
CID 167626151
2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
CID 157432602
5-(4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 145284551
1-[5-(4-amino-2-methylpyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-ethylurea
CID 160731462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile?
The IUPAC name of 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile (CID 159163664) is 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile.
What is the SMILES notation for 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile?
The canonical SMILES for 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile is Cc1ccc(OCC#N)c(C(C)C)c1.Cc1ccc(Oc2cnc(C)nc2N)c(C(C)C)c1.
What is the InChIKey of 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile?
The InChIKey is KKUPCLPMJLMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.C12H15NO/c1-9(2)12-7-10(3)5-6-13(12)19-14-8-17-11(4)18-15(14)16;1-9(2)11-8-10(3)4-5-12(11)14-7-6-13/h5-9H,1-4H3,(H2,16,17,18);4-5,8-9H,7H2,1-3H3.
What are the key properties of 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile?
2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile has a molecular weight of 446.60 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile is sourced from PubChem (CID 159163664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).