4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C19H27N5O2 — CID 56916110

IUPAC4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N(C)C)nc3c2CCNCC3)c(OC)c1
InChIInChI=1S/C19H27N5O2/c1-24(2)19-22-16-8-10-20-9-7-15(16)18(23-19)21-12-13-5-6-14(25-3)11-17(13)26-4/h5-6,11,20H,7-10,12H2,1-4H3,(H,21,22,23)
InChIKeyMLJXLEAWZDGGAG-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.86
Rot. Bonds6

About 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56916110) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56916110
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N(C)C)nc3c2CCNCC3)c(OC)c1
InChIInChI=1S/C19H27N5O2/c1-24(2)19-22-16-8-10-20-9-7-15(16)18(23-19)21-12-13-5-6-14(25-3)11-17(13)26-4/h5-6,11,20H,7-10,12H2,1-4H3,(H,21,22,23)
InChIKeyMLJXLEAWZDGGAG-UHFFFAOYSA-N
XLogP1.86
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56916110) is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is COc1ccc(CNc2nc(N(C)C)nc3c2CCNCC3)c(OC)c1.
What is the InChIKey of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is MLJXLEAWZDGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-24(2)19-22-16-8-10-20-9-7-15(16)18(23-19)21-12-13-5-6-14(25-3)11-17(13)26-4/h5-6,11,20H,7-10,12H2,1-4H3,(H,21,22,23).
What are the key properties of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56916110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).