2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate

C30H37Cl3N10O4 — CID 157213616

IUPAC2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
SMILESCC(C)(C)c1nccc(N)n1.CCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1ccnc(C(C)(C)C)n1
InChIInChI=1S/C15H18ClN5O2.C8H13N3.C7H6Cl2N2O2/c1-5-23-13(22)12-9(8-10(16)20-21-12)18-11-6-7-17-14(19-11)15(2,3)4;1-8(2,3)7-10-5-4-6(9)11-7;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h6-8H,5H2,1-4H3,(H,17,18,19,20);4-5H,1-3H3,(H2,9,10,11);3H,2H2,1H3
InChIKeyASDXXKOHQWSYAF-UHFFFAOYSA-N
MW708.05 g/mol
LogP6.45
Rot. Bonds6

About 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate

2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate (PubChem CID 157213616) has the molecular formula C30H37Cl3N10O4 and a molecular weight of 708.05 g/mol. Its IUPAC name is 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate.

Molecular Properties

Compound Name2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
PubChem CID157213616
Molecular FormulaC30H37Cl3N10O4
Molecular Weight708.05 g/mol
Exact Mass706.21
IUPAC Name2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
SMILESCC(C)(C)c1nccc(N)n1.CCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1ccnc(C(C)(C)C)n1
InChIInChI=1S/C15H18ClN5O2.C8H13N3.C7H6Cl2N2O2/c1-5-23-13(22)12-9(8-10(16)20-21-12)18-11-6-7-17-14(19-11)15(2,3)4;1-8(2,3)7-10-5-4-6(9)11-7;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h6-8H,5H2,1-4H3,(H,17,18,19,20);4-5H,1-3H3,(H2,9,10,11);3H,2H2,1H3
InChIKeyASDXXKOHQWSYAF-UHFFFAOYSA-N
XLogP6.45
TPSA193.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.05
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The IUPAC name of 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate (CID 157213616) is 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate.
What is the SMILES notation for 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The canonical SMILES for 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate is CC(C)(C)c1nccc(N)n1.CCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1ccnc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The InChIKey is ASDXXKOHQWSYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2.C8H13N3.C7H6Cl2N2O2/c1-5-23-13(22)12-9(8-10(16)20-21-12)18-11-6-7-17-14(19-11)15(2,3)4;1-8(2,3)7-10-5-4-6(9)11-7;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h6-8H,5H2,1-4H3,(H,17,18,19,20);4-5H,1-3H3,(H2,9,10,11);3H,2H2,1H3.
What are the key properties of 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate has a molecular weight of 708.05 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrimidin-4-amine;ethyl 4-[(2-tert-butylpyrimidin-4-yl)amino]-6-chloropyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate is sourced from PubChem (CID 157213616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).