4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile

C17H13N7O — CID 163287357

IUPAC4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2ncc3c(n2)N(c2ncncc2C#N)CCO3)n1
InChIInChI=1S/C17H13N7O/c1-11-3-2-4-13(22-11)15-20-9-14-17(23-15)24(5-6-25-14)16-12(7-18)8-19-10-21-16/h2-4,8-10H,5-6H2,1H3
InChIKeyPWIHNFIFUZOITB-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.04
Rot. Bonds2

About 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile

4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile (PubChem CID 163287357) has the molecular formula C17H13N7O and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile
PubChem CID163287357
Molecular FormulaC17H13N7O
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2ncc3c(n2)N(c2ncncc2C#N)CCO3)n1
InChIInChI=1S/C17H13N7O/c1-11-3-2-4-13(22-11)15-20-9-14-17(23-15)24(5-6-25-14)16-12(7-18)8-19-10-21-16/h2-4,8-10H,5-6H2,1H3
InChIKeyPWIHNFIFUZOITB-UHFFFAOYSA-N
XLogP2.04
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile (CID 163287357) is 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile is Cc1cccc(-c2ncc3c(n2)N(c2ncncc2C#N)CCO3)n1.
What is the InChIKey of 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile?
The InChIKey is PWIHNFIFUZOITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O/c1-11-3-2-4-13(22-11)15-20-9-14-17(23-15)24(5-6-25-14)16-12(7-18)8-19-10-21-16/h2-4,8-10H,5-6H2,1H3.
What are the key properties of 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile?
4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methyl-2-pyridinyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163287357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).