methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate

C24H31N5O4 — CID 135273532

IUPACmethyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate
SMILES[H]/N=C\c1cc(C)c(OC(C)C)cc1Nc1cc(N2CC3CC(C2)C3C(=O)OC)nc(OC)n1
InChIInChI=1S/C24H31N5O4/c1-13(2)33-19-8-18(15(10-25)6-14(19)3)26-20-9-21(28-24(27-20)32-5)29-11-16-7-17(12-29)22(16)23(30)31-4/h6,8-10,13,16-17,22,25H,7,11-12H2,1-5H3,(H,26,27,28)/b25-10-
InChIKeyHZJRSMHVHYMQAE-MRUKODCESA-N
MW453.54 g/mol
LogP3.57
Rot. Bonds8

About methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate

methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 135273532) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID135273532
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Namemethyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate
SMILES[H]/N=C\c1cc(C)c(OC(C)C)cc1Nc1cc(N2CC3CC(C2)C3C(=O)OC)nc(OC)n1
InChIInChI=1S/C24H31N5O4/c1-13(2)33-19-8-18(15(10-25)6-14(19)3)26-20-9-21(28-24(27-20)32-5)29-11-16-7-17(12-29)22(16)23(30)31-4/h6,8-10,13,16-17,22,25H,7,11-12H2,1-5H3,(H,26,27,28)/b25-10-
InChIKeyHZJRSMHVHYMQAE-MRUKODCESA-N
XLogP3.57
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate (CID 135273532) is methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate is [H]/N=C\c1cc(C)c(OC(C)C)cc1Nc1cc(N2CC3CC(C2)C3C(=O)OC)nc(OC)n1.
What is the InChIKey of methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is HZJRSMHVHYMQAE-MRUKODCESA-N. The full InChI is InChI=1S/C24H31N5O4/c1-13(2)33-19-8-18(15(10-25)6-14(19)3)26-20-9-21(28-24(27-20)32-5)29-11-16-7-17(12-29)22(16)23(30)31-4/h6,8-10,13,16-17,22,25H,7,11-12H2,1-5H3,(H,26,27,28)/b25-10-.
What are the key properties of methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate?
methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 135273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).