(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

C19H30N6O — CID 99698797

IUPAC(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CCO2)n[nH]1
InChIInChI=1S/C19H30N6O/c1-12-20-16(24-23-12)13-11-25(8-9-26-13)15-10-14(18(2,3)4)21-17(22-15)19(5,6)7/h10,13H,8-9,11H2,1-7H3,(H,20,23,24)/t13-/m0/s1
InChIKeyCXFZFXBRRGUMMW-ZDUSSCGKSA-N
MW358.49 g/mol
LogP3.08
Rot. Bonds2

About (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (PubChem CID 99698797) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
PubChem CID99698797
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CCO2)n[nH]1
InChIInChI=1S/C19H30N6O/c1-12-20-16(24-23-12)13-11-25(8-9-26-13)15-10-14(18(2,3)4)21-17(22-15)19(5,6)7/h10,13H,8-9,11H2,1-7H3,(H,20,23,24)/t13-/m0/s1
InChIKeyCXFZFXBRRGUMMW-ZDUSSCGKSA-N
XLogP3.08
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (CID 99698797) is (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is Cc1nc([C@@H]2CN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CCO2)n[nH]1.
What is the InChIKey of (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The InChIKey is CXFZFXBRRGUMMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N6O/c1-12-20-16(24-23-12)13-11-25(8-9-26-13)15-10-14(18(2,3)4)21-17(22-15)19(5,6)7/h10,13H,8-9,11H2,1-7H3,(H,20,23,24)/t13-/m0/s1.
What are the key properties of (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
(2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine has a molecular weight of 358.49 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,6-ditert-butylpyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 99698797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).