N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C14H20N6O2 — CID 56895551

IUPACN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CCNc2ncnc3c2CCNCC3)n1
InChIInChI=1S/C14H20N6O2/c1-21-8-12-19-13(22-20-12)4-7-16-14-10-2-5-15-6-3-11(10)17-9-18-14/h9,15H,2-8H2,1H3,(H,16,17,18)
InChIKeyWCYUGSSTARAJGE-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.35
Rot. Bonds6

About N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56895551) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56895551
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC NameN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CCNc2ncnc3c2CCNCC3)n1
InChIInChI=1S/C14H20N6O2/c1-21-8-12-19-13(22-20-12)4-7-16-14-10-2-5-15-6-3-11(10)17-9-18-14/h9,15H,2-8H2,1H3,(H,16,17,18)
InChIKeyWCYUGSSTARAJGE-UHFFFAOYSA-N
XLogP0.35
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56895551) is N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is COCc1noc(CCNc2ncnc3c2CCNCC3)n1.
What is the InChIKey of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is WCYUGSSTARAJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-21-8-12-19-13(22-20-12)4-7-16-14-10-2-5-15-6-3-11(10)17-9-18-14/h9,15H,2-8H2,1H3,(H,16,17,18).
What are the key properties of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 304.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56895551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).