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

C17H19N5O2 — CID 56900373

IUPAC2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccon1)c1nc(-c2ccco2)nc2c1CCNCC2
InChIInChI=1S/C17H19N5O2/c1-22(11-12-6-10-24-21-12)17-13-4-7-18-8-5-14(13)19-16(20-17)15-3-2-9-23-15/h2-3,6,9-10,18H,4-5,7-8,11H2,1H3
InChIKeyHRTFIJPOFZLSSH-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.05
Rot. Bonds4

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

2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56900373) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56900373
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccon1)c1nc(-c2ccco2)nc2c1CCNCC2
InChIInChI=1S/C17H19N5O2/c1-22(11-12-6-10-24-21-12)17-13-4-7-18-8-5-14(13)19-16(20-17)15-3-2-9-23-15/h2-3,6,9-10,18H,4-5,7-8,11H2,1H3
InChIKeyHRTFIJPOFZLSSH-UHFFFAOYSA-N
XLogP2.05
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56900373) is 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1ccon1)c1nc(-c2ccco2)nc2c1CCNCC2.
What is the InChIKey of 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is HRTFIJPOFZLSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-22(11-12-6-10-24-21-12)17-13-4-7-18-8-5-14(13)19-16(20-17)15-3-2-9-23-15/h2-3,6,9-10,18H,4-5,7-8,11H2,1H3.
What are the key properties of 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 325.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56900373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).