ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate

C22H31N3O4 — CID 46102816

IUPACethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate
SMILESCCCCCC(C)Nc1nc(-c2ccc(OC)c(OC)c2)ncc1C(=O)OCC
InChIInChI=1S/C22H31N3O4/c1-6-8-9-10-15(3)24-21-17(22(26)29-7-2)14-23-20(25-21)16-11-12-18(27-4)19(13-16)28-5/h11-15H,6-10H2,1-5H3,(H,23,24,25)
InChIKeyGVIQZNOQKMLDID-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.72
Rot. Bonds11

About ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate

ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate (PubChem CID 46102816) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate
PubChem CID46102816
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate
SMILESCCCCCC(C)Nc1nc(-c2ccc(OC)c(OC)c2)ncc1C(=O)OCC
InChIInChI=1S/C22H31N3O4/c1-6-8-9-10-15(3)24-21-17(22(26)29-7-2)14-23-20(25-21)16-11-12-18(27-4)19(13-16)28-5/h11-15H,6-10H2,1-5H3,(H,23,24,25)
InChIKeyGVIQZNOQKMLDID-UHFFFAOYSA-N
XLogP4.72
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate (CID 46102816) is ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate is CCCCCC(C)Nc1nc(-c2ccc(OC)c(OC)c2)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate?
The InChIKey is GVIQZNOQKMLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-8-9-10-15(3)24-21-17(22(26)29-7-2)14-23-20(25-21)16-11-12-18(27-4)19(13-16)28-5/h11-15H,6-10H2,1-5H3,(H,23,24,25).
What are the key properties of ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate?
ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 46102816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).