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

C20H28N6 — CID 95896880

IUPAC4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C[C@H]1Cc2ccccc2CN1C)c1nc(N)nc2c1CCNCC2
InChIInChI=1S/C20H28N6/c1-25-12-15-6-4-3-5-14(15)11-16(25)13-26(2)19-17-7-9-22-10-8-18(17)23-20(21)24-19/h3-6,16,22H,7-13H2,1-2H3,(H2,21,23,24)/t16-/m1/s1
InChIKeyBBAIJUXQFGKGPB-MRXNPFEDSA-N
MW352.49 g/mol
LogP1.24
Rot. Bonds3

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

4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95896880) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95896880
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C[C@H]1Cc2ccccc2CN1C)c1nc(N)nc2c1CCNCC2
InChIInChI=1S/C20H28N6/c1-25-12-15-6-4-3-5-14(15)11-16(25)13-26(2)19-17-7-9-22-10-8-18(17)23-20(21)24-19/h3-6,16,22H,7-13H2,1-2H3,(H2,21,23,24)/t16-/m1/s1
InChIKeyBBAIJUXQFGKGPB-MRXNPFEDSA-N
XLogP1.24
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-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-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 95896880) is 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CN(C[C@H]1Cc2ccccc2CN1C)c1nc(N)nc2c1CCNCC2.
What is the InChIKey of 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is BBAIJUXQFGKGPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6/c1-25-12-15-6-4-3-5-14(15)11-16(25)13-26(2)19-17-7-9-22-10-8-18(17)23-20(21)24-19/h3-6,16,22H,7-13H2,1-2H3,(H2,21,23,24)/t16-/m1/s1.
What are the key properties of 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 352.49 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95896880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).