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

C19H21N5O2 — CID 56905133

IUPACN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C19H21N5O2/c1-25-15-4-2-13(3-5-15)18-10-14(24-26-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
InChIKeyFBXFHBQICWMPRF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.44
Rot. Bonds5

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

N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56905133) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56905133
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C19H21N5O2/c1-25-15-4-2-13(3-5-15)18-10-14(24-26-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
InChIKeyFBXFHBQICWMPRF-UHFFFAOYSA-N
XLogP2.44
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56905133) is N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is COc1ccc(-c2cc(CNc3ncnc4c3CCNCC4)no2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is FBXFHBQICWMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-25-15-4-2-13(3-5-15)18-10-14(24-26-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23).
What are the key properties of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56905133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).