4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C19H28N6 — CID 56902953

IUPAC4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)CCC(Nc1nc(N)nc2c1CCNCC2)c1ccccc1
InChIInChI=1S/C19H28N6/c1-25(2)13-10-16(14-6-4-3-5-7-14)22-18-15-8-11-21-12-9-17(15)23-19(20)24-18/h3-7,16,21H,8-13H2,1-2H3,(H3,20,22,23,24)
InChIKeyQGLHFMSJOAXNBK-UHFFFAOYSA-N
MW340.48 g/mol
LogP1.85
Rot. Bonds6

About 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56902953) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56902953
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)CCC(Nc1nc(N)nc2c1CCNCC2)c1ccccc1
InChIInChI=1S/C19H28N6/c1-25(2)13-10-16(14-6-4-3-5-7-14)22-18-15-8-11-21-12-9-17(15)23-19(20)24-18/h3-7,16,21H,8-13H2,1-2H3,(H3,20,22,23,24)
InChIKeyQGLHFMSJOAXNBK-UHFFFAOYSA-N
XLogP1.85
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56902953) is 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CN(C)CCC(Nc1nc(N)nc2c1CCNCC2)c1ccccc1.
What is the InChIKey of 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is QGLHFMSJOAXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-25(2)13-10-16(14-6-4-3-5-7-14)22-18-15-8-11-21-12-9-17(15)23-19(20)24-18/h3-7,16,21H,8-13H2,1-2H3,(H3,20,22,23,24).
What are the key properties of 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 340.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56902953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).