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

C18H26N6O2 — CID 56913668

IUPAC2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CNc2nc(C3CCCC3)nc3c2CCNCC3)n1
InChIInChI=1S/C18H26N6O2/c1-25-11-15-22-16(26-24-15)10-20-18-13-6-8-19-9-7-14(13)21-17(23-18)12-4-2-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,23)
InChIKeyADNFHFPCMISOEB-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.96
Rot. Bonds6

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

2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56913668) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56913668
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCc1noc(CNc2nc(C3CCCC3)nc3c2CCNCC3)n1
InChIInChI=1S/C18H26N6O2/c1-25-11-15-22-16(26-24-15)10-20-18-13-6-8-19-9-7-14(13)21-17(23-18)12-4-2-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,23)
InChIKeyADNFHFPCMISOEB-UHFFFAOYSA-N
XLogP1.96
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-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-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56913668) is 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is COCc1noc(CNc2nc(C3CCCC3)nc3c2CCNCC3)n1.
What is the InChIKey of 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ADNFHFPCMISOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-25-11-15-22-16(26-24-15)10-20-18-13-6-8-19-9-7-14(13)21-17(23-18)12-4-2-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,23).
What are the key properties of 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56913668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).