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

C18H26N6O2 — CID 56898706

IUPAC2-(cyclopropylmethyl)-N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CCNc2nc(CC3CC3)nc3c2CCNCC3)n1
InChIInChI=1S/C18H26N6O2/c1-25-11-16-22-17(26-24-16)6-9-20-18-13-4-7-19-8-5-14(13)21-15(23-18)10-12-2-3-12/h12,19H,2-11H2,1H3,(H,20,21,23)
InChIKeyQZRCICFNQDKARE-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.30
Rot. Bonds8

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

2-(cyclopropylmethyl)-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 56898706) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-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 Name2-(cyclopropylmethyl)-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 CID56898706
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-(cyclopropylmethyl)-N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CCNc2nc(CC3CC3)nc3c2CCNCC3)n1
InChIInChI=1S/C18H26N6O2/c1-25-11-16-22-17(26-24-16)6-9-20-18-13-4-7-19-8-5-14(13)21-15(23-18)10-12-2-3-12/h12,19H,2-11H2,1H3,(H,20,21,23)
InChIKeyQZRCICFNQDKARE-UHFFFAOYSA-N
XLogP1.30
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-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 2-(cyclopropylmethyl)-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 56898706) is 2-(cyclopropylmethyl)-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 2-(cyclopropylmethyl)-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 2-(cyclopropylmethyl)-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(CCNc2nc(CC3CC3)nc3c2CCNCC3)n1.
What is the InChIKey of 2-(cyclopropylmethyl)-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 QZRCICFNQDKARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-25-11-16-22-17(26-24-16)6-9-20-18-13-4-7-19-8-5-14(13)21-15(23-18)10-12-2-3-12/h12,19H,2-11H2,1H3,(H,20,21,23).
What are the key properties of 2-(cyclopropylmethyl)-N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(cyclopropylmethyl)-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 358.45 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-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 56898706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).