2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide

C18H22N4O3 — CID 164641257

IUPAC2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-9-15(21-13(2)20-12)18(23)22-16-11-24-8-6-17(16)25-10-14-5-3-4-7-19-14/h3-5,7,9,16-17H,6,8,10-11H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyAXYFEWYXHBEHRB-IRXDYDNUSA-N
MW342.40 g/mol
LogP1.59
Rot. Bonds5

About 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide

2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide (PubChem CID 164641257) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide
PubChem CID164641257
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-9-15(21-13(2)20-12)18(23)22-16-11-24-8-6-17(16)25-10-14-5-3-4-7-19-14/h3-5,7,9,16-17H,6,8,10-11H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyAXYFEWYXHBEHRB-IRXDYDNUSA-N
XLogP1.59
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide (CID 164641257) is 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide is Cc1cc(C(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)nc(C)n1.
What is the InChIKey of 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is AXYFEWYXHBEHRB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-9-15(21-13(2)20-12)18(23)22-16-11-24-8-6-17(16)25-10-14-5-3-4-7-19-14/h3-5,7,9,16-17H,6,8,10-11H2,1-2H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide?
2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(3S,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 164641257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).