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

C18H23Cl2N7O — CID 154884775

IUPAC4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCc1nc(-c2ccc(CNc3nc(N)nc4c3CCNCC4)cc2)no1.Cl.Cl
InChIInChI=1S/C18H21N7O.2ClH/c1-11-22-16(25-26-11)13-4-2-12(3-5-13)10-21-17-14-6-8-20-9-7-15(14)23-18(19)24-17;;/h2-5,20H,6-10H2,1H3,(H3,19,21,23,24);2*1H
InChIKeyAJFSGTZFLIKDPA-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.56
Rot. Bonds4

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

4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (PubChem CID 154884775) has the molecular formula C18H23Cl2N7O and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
PubChem CID154884775
Molecular FormulaC18H23Cl2N7O
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCc1nc(-c2ccc(CNc3nc(N)nc4c3CCNCC4)cc2)no1.Cl.Cl
InChIInChI=1S/C18H21N7O.2ClH/c1-11-22-16(25-26-11)13-4-2-12(3-5-13)10-21-17-14-6-8-20-9-7-15(14)23-18(19)24-17;;/h2-5,20H,6-10H2,1H3,(H3,19,21,23,24);2*1H
InChIKeyAJFSGTZFLIKDPA-UHFFFAOYSA-N
XLogP2.56
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (CID 154884775) is 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is Cc1nc(-c2ccc(CNc3nc(N)nc4c3CCNCC4)cc2)no1.Cl.Cl.
What is the InChIKey of 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The InChIKey is AJFSGTZFLIKDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.2ClH/c1-11-22-16(25-26-11)13-4-2-12(3-5-13)10-21-17-14-6-8-20-9-7-15(14)23-18(19)24-17;;/h2-5,20H,6-10H2,1H3,(H3,19,21,23,24);2*1H.
What are the key properties of 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154884775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).