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

C18H28N6O — CID 56904743

IUPAC2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NC(CC)c3ccnn3C)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c1-4-14(16-8-11-20-24(16)3)22-18-13-6-9-19-10-7-15(13)21-17(23-18)12-25-5-2/h8,11,14,19H,4-7,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyOZXRQVLZWIOWCG-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.00
Rot. Bonds7

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

2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56904743) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56904743
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NC(CC)c3ccnn3C)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c1-4-14(16-8-11-20-24(16)3)22-18-13-6-9-19-10-7-15(13)21-17(23-18)12-25-5-2/h8,11,14,19H,4-7,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyOZXRQVLZWIOWCG-UHFFFAOYSA-N
XLogP2.00
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56904743) is 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NC(CC)c3ccnn3C)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is OZXRQVLZWIOWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-4-14(16-8-11-20-24(16)3)22-18-13-6-9-19-10-7-15(13)21-17(23-18)12-25-5-2/h8,11,14,19H,4-7,9-10,12H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 344.46 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56904743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).