N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C19H27Cl2N5 — CID 154889267

IUPACN-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCN1Cc2ccc(CN(C)c3ncnc4c3CCNCC4)cc2C1.Cl.Cl
InChIInChI=1S/C19H25N5.2ClH/c1-23-11-15-4-3-14(9-16(15)12-23)10-24(2)19-17-5-7-20-8-6-18(17)21-13-22-19;;/h3-4,9,13,20H,5-8,10-12H2,1-2H3;2*1H
InChIKeyNYMFNILLSBMRCU-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.59
Rot. Bonds3

About N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154889267) has the molecular formula C19H27Cl2N5 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154889267
Molecular FormulaC19H27Cl2N5
Molecular Weight396.37 g/mol
Exact Mass395.16
IUPAC NameN-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCN1Cc2ccc(CN(C)c3ncnc4c3CCNCC4)cc2C1.Cl.Cl
InChIInChI=1S/C19H25N5.2ClH/c1-23-11-15-4-3-14(9-16(15)12-23)10-24(2)19-17-5-7-20-8-6-18(17)21-13-22-19;;/h3-4,9,13,20H,5-8,10-12H2,1-2H3;2*1H
InChIKeyNYMFNILLSBMRCU-UHFFFAOYSA-N
XLogP2.59
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154889267) is N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is CN1Cc2ccc(CN(C)c3ncnc4c3CCNCC4)cc2C1.Cl.Cl.
What is the InChIKey of N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is NYMFNILLSBMRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.2ClH/c1-23-11-15-4-3-14(9-16(15)12-23)10-24(2)19-17-5-7-20-8-6-18(17)21-13-22-19;;/h3-4,9,13,20H,5-8,10-12H2,1-2H3;2*1H.
What are the key properties of N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 396.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154889267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).