ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane

C39H51ClN10O4 — CID 159990929

IUPACethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane
SMILESC.CCOC(=O)c1c(C)nc(Cl)nc1C.CCOC(=O)c1c(C)nc(NCCCc2cccc3[nH]ncc23)nc1C.NCCCc1cccc2[nH]ncc12
InChIInChI=1S/C19H23N5O2.C10H13N3.C9H11ClN2O2.CH4/c1-4-26-18(25)17-12(2)22-19(23-13(17)3)20-10-6-8-14-7-5-9-16-15(14)11-21-24-16;11-6-2-4-8-3-1-5-10-9(8)7-12-13-10;1-4-14-8(13)7-5(2)11-9(10)12-6(7)3;/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,24)(H,20,22,23);1,3,5,7H,2,4,6,11H2,(H,12,13);4H2,1-3H3;1H4
InChIKeyOGXYOJLFYNYTQF-UHFFFAOYSA-N
MW759.36 g/mol
LogP7.20
Rot. Bonds12

About ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane

ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane (PubChem CID 159990929) has the molecular formula C39H51ClN10O4 and a molecular weight of 759.36 g/mol. Its IUPAC name is ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane.

Molecular Properties

Compound Nameethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane
PubChem CID159990929
Molecular FormulaC39H51ClN10O4
Molecular Weight759.36 g/mol
Exact Mass758.38
IUPAC Nameethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane
SMILESC.CCOC(=O)c1c(C)nc(Cl)nc1C.CCOC(=O)c1c(C)nc(NCCCc2cccc3[nH]ncc23)nc1C.NCCCc1cccc2[nH]ncc12
InChIInChI=1S/C19H23N5O2.C10H13N3.C9H11ClN2O2.CH4/c1-4-26-18(25)17-12(2)22-19(23-13(17)3)20-10-6-8-14-7-5-9-16-15(14)11-21-24-16;11-6-2-4-8-3-1-5-10-9(8)7-12-13-10;1-4-14-8(13)7-5(2)11-9(10)12-6(7)3;/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,24)(H,20,22,23);1,3,5,7H,2,4,6,11H2,(H,12,13);4H2,1-3H3;1H4
InChIKeyOGXYOJLFYNYTQF-UHFFFAOYSA-N
XLogP7.20
TPSA199.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.36
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane?
The IUPAC name of ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane (CID 159990929) is ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane.
What is the SMILES notation for ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane?
The canonical SMILES for ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane is C.CCOC(=O)c1c(C)nc(Cl)nc1C.CCOC(=O)c1c(C)nc(NCCCc2cccc3[nH]ncc23)nc1C.NCCCc1cccc2[nH]ncc12.
What is the InChIKey of ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane?
The InChIKey is OGXYOJLFYNYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C10H13N3.C9H11ClN2O2.CH4/c1-4-26-18(25)17-12(2)22-19(23-13(17)3)20-10-6-8-14-7-5-9-16-15(14)11-21-24-16;11-6-2-4-8-3-1-5-10-9(8)7-12-13-10;1-4-14-8(13)7-5(2)11-9(10)12-6(7)3;/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,24)(H,20,22,23);1,3,5,7H,2,4,6,11H2,(H,12,13);4H2,1-3H3;1H4.
What are the key properties of ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane?
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane has a molecular weight of 759.36 g/mol, XLogP of 7.20, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;3-(1H-indazol-4-yl)propan-1-amine;methane is sourced from PubChem (CID 159990929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).