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

C16H24N6O2 — CID 70752777

IUPAC2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N(C)Cc3nonc3C)n1)CCNCC2
InChIInChI=1S/C16H24N6O2/c1-4-23-10-15-18-13-6-8-17-7-5-12(13)16(19-15)22(3)9-14-11(2)20-24-21-14/h17H,4-10H2,1-3H3
InChIKeyNINUBRHPQMGCAO-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.03
Rot. Bonds6

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

2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70752777) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70752777
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N(C)Cc3nonc3C)n1)CCNCC2
InChIInChI=1S/C16H24N6O2/c1-4-23-10-15-18-13-6-8-17-7-5-12(13)16(19-15)22(3)9-14-11(2)20-24-21-14/h17H,4-10H2,1-3H3
InChIKeyNINUBRHPQMGCAO-UHFFFAOYSA-N
XLogP1.03
TPSA89.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-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-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70752777) is 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(N(C)Cc3nonc3C)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is NINUBRHPQMGCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-4-23-10-15-18-13-6-8-17-7-5-12(13)16(19-15)22(3)9-14-11(2)20-24-21-14/h17H,4-10H2,1-3H3.
What are the key properties of 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 332.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).