4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C18H21N7O — CID 56896842

IUPAC4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1ccc(-c2noc(CNc3nc(N)nc4c3CCNCC4)n2)cc1
InChIInChI=1S/C18H21N7O/c1-11-2-4-12(5-3-11)16-23-15(26-25-16)10-21-17-13-6-8-20-9-7-14(13)22-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,24)
InChIKeyKLNPPRCVJULRLT-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.72
Rot. Bonds4

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

4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56896842) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56896842
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1ccc(-c2noc(CNc3nc(N)nc4c3CCNCC4)n2)cc1
InChIInChI=1S/C18H21N7O/c1-11-2-4-12(5-3-11)16-23-15(26-25-16)10-21-17-13-6-8-20-9-7-14(13)22-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,24)
InChIKeyKLNPPRCVJULRLT-UHFFFAOYSA-N
XLogP1.72
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56896842) is 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Cc1ccc(-c2noc(CNc3nc(N)nc4c3CCNCC4)n2)cc1.
What is the InChIKey of 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is KLNPPRCVJULRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-11-2-4-12(5-3-11)16-23-15(26-25-16)10-21-17-13-6-8-20-9-7-14(13)22-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,24).
What are the key properties of 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 351.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56896842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).