2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine

C17H20N6O — CID 46998134

IUPAC2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc2c(N3CCCN(c4ccncc4C)CC3)ncnc2o1
InChIInChI=1S/C17H20N6O/c1-12-10-18-5-4-14(12)22-6-3-7-23(9-8-22)16-15-17(20-11-19-16)24-13(2)21-15/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyVWUFSFPKEJZCMP-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.35
Rot. Bonds2

About 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine

2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 46998134) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID46998134
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1nc2c(N3CCCN(c4ccncc4C)CC3)ncnc2o1
InChIInChI=1S/C17H20N6O/c1-12-10-18-5-4-14(12)22-6-3-7-23(9-8-22)16-15-17(20-11-19-16)24-13(2)21-15/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyVWUFSFPKEJZCMP-UHFFFAOYSA-N
XLogP2.35
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine (CID 46998134) is 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine is Cc1nc2c(N3CCCN(c4ccncc4C)CC3)ncnc2o1.
What is the InChIKey of 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is VWUFSFPKEJZCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-10-18-5-4-14(12)22-6-3-7-23(9-8-22)16-15-17(20-11-19-16)24-13(2)21-15/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 324.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46998134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).