N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide

C17H26N4O4 — CID 122191188

IUPACN-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCOc1nc(N2C[C@@H]3C[C@H]2CO3)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H26N4O4/c1-17(2,3)7-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-8-11-6-10(21)9-25-11/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyPDEHAXXTSJZZTG-QWRGUYRKSA-N
MW350.42 g/mol
LogP1.85
Rot. Bonds5

About N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide

N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide (PubChem CID 122191188) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide
PubChem CID122191188
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC NameN-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCOc1nc(N2C[C@@H]3C[C@H]2CO3)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H26N4O4/c1-17(2,3)7-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-8-11-6-10(21)9-25-11/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyPDEHAXXTSJZZTG-QWRGUYRKSA-N
XLogP1.85
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide (CID 122191188) is N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide is COc1nc(N2C[C@@H]3C[C@H]2CO3)nc(OC)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide?
The InChIKey is PDEHAXXTSJZZTG-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)7-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-8-11-6-10(21)9-25-11/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m0/s1.
What are the key properties of N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide?
N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide has a molecular weight of 350.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 122191188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).