2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine

C17H24N9O+ — CID 164828645

IUPAC2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2cnc(OC)c(/N=C/[N+]3=C(N)CNCC3)c2)n1
InChIInChI=1S/C17H23N9O/c1-11-6-15(19-2)25-17(23-11)24-12-7-13(16(27-3)21-8-12)22-10-26-5-4-20-9-14(26)18/h6-8,10,18,20H,4-5,9H2,1-3H3,(H2,19,23,24,25)/p+1/b22-10+
InChIKeyBKCIDMODFSQSKB-LSHDLFTRSA-O
MW370.44 g/mol
LogP0.61
Rot. Bonds6

About 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine

2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 164828645) has the molecular formula C17H24N9O+ and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID164828645
Molecular FormulaC17H24N9O+
Molecular Weight370.44 g/mol
Exact Mass370.21
IUPAC Name2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2cnc(OC)c(/N=C/[N+]3=C(N)CNCC3)c2)n1
InChIInChI=1S/C17H23N9O/c1-11-6-15(19-2)25-17(23-11)24-12-7-13(16(27-3)21-8-12)22-10-26-5-4-20-9-14(26)18/h6-8,10,18,20H,4-5,9H2,1-3H3,(H2,19,23,24,25)/p+1/b22-10+
InChIKeyBKCIDMODFSQSKB-LSHDLFTRSA-O
XLogP0.61
TPSA125.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[6-methoxy-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338567
2-N-(3-hydrazinyl-4-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 135154230
2-N-[4-methoxy-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338924
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339135
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338952
6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-1,3-dihydropyrrolo[3,2-c]pyridin-2-one
CID 146339129
2-N-(3-furo[2,3-c]pyridin-5-yl-4-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339143
2-N-[3-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-6-yl)-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339005
2-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162651371
2-N-[4-methoxy-3-[3-(methylamino)cyclobutyl]oxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 145385464
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine (CID 164828645) is 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2cnc(OC)c(/N=C/[N+]3=C(N)CNCC3)c2)n1.
What is the InChIKey of 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is BKCIDMODFSQSKB-LSHDLFTRSA-O. The full InChI is InChI=1S/C17H23N9O/c1-11-6-15(19-2)25-17(23-11)24-12-7-13(16(27-3)21-8-12)22-10-26-5-4-20-9-14(26)18/h6-8,10,18,20H,4-5,9H2,1-3H3,(H2,19,23,24,25)/p+1/b22-10+.
What are the key properties of 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 370.44 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[(5-amino-1,2,3,6-tetrahydropyrazin-4-ium-4-yl)methylideneamino]-6-methoxy-3-pyridinyl]-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 164828645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).