4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

C17H26Cl2N6 — CID 154886714

IUPAC4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCCc1ccc(CN(C)c2nc(N)nc3c2CCNCC3)nc1.Cl.Cl
InChIInChI=1S/C17H24N6.2ClH/c1-3-12-4-5-13(20-10-12)11-23(2)16-14-6-8-19-9-7-15(14)21-17(18)22-16;;/h4-5,10,19H,3,6-9,11H2,1-2H3,(H2,18,21,22);2*1H
InChIKeyRMTMCRWEOFLQLX-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.18
Rot. Bonds4

About 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (PubChem CID 154886714) has the molecular formula C17H26Cl2N6 and a molecular weight of 385.34 g/mol. Its IUPAC name is 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
PubChem CID154886714
Molecular FormulaC17H26Cl2N6
Molecular Weight385.34 g/mol
Exact Mass384.16
IUPAC Name4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCCc1ccc(CN(C)c2nc(N)nc3c2CCNCC3)nc1.Cl.Cl
InChIInChI=1S/C17H24N6.2ClH/c1-3-12-4-5-13(20-10-12)11-23(2)16-14-6-8-19-9-7-15(14)21-17(18)22-16;;/h4-5,10,19H,3,6-9,11H2,1-2H3,(H2,18,21,22);2*1H
InChIKeyRMTMCRWEOFLQLX-UHFFFAOYSA-N
XLogP2.18
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56900373
2-N-[(5-ethyl-2-pyridinyl)methyl]-2-N,4-N,4-N,5-tetramethylpyrimidine-2,4-diamine
CID 50980759
N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46995689
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
4-N-methyl-4-N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145070
4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 70731435
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56914948
4-N,4-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 83863125
4-N-tert-butyl-4-N-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145035
1-(5-ethyl-2-pyridinyl)-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylmethanamine
CID 91836205
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56883022
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (CID 154886714) is 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is CCc1ccc(CN(C)c2nc(N)nc3c2CCNCC3)nc1.Cl.Cl.
What is the InChIKey of 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The InChIKey is RMTMCRWEOFLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.2ClH/c1-3-12-4-5-13(20-10-12)11-23(2)16-14-6-8-19-9-7-15(14)21-17(18)22-16;;/h4-5,10,19H,3,6-9,11H2,1-2H3,(H2,18,21,22);2*1H.
What are the key properties of 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride has a molecular weight of 385.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).