2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine

C22H28N6O2 — CID 130351658

IUPAC2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine
SMILESCOc1ccc(N)c(NCc2cccc(-c3ncc(OCCCN(C)C)cn3)c2)n1
InChIInChI=1S/C22H28N6O2/c1-28(2)10-5-11-30-18-14-25-21(26-15-18)17-7-4-6-16(12-17)13-24-22-19(23)8-9-20(27-22)29-3/h4,6-9,12,14-15H,5,10-11,13,23H2,1-3H3,(H,24,27)
InChIKeyLPLCZFIDWSVCQC-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.07
Rot. Bonds10

About 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine

2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine (PubChem CID 130351658) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine
PubChem CID130351658
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine
SMILESCOc1ccc(N)c(NCc2cccc(-c3ncc(OCCCN(C)C)cn3)c2)n1
InChIInChI=1S/C22H28N6O2/c1-28(2)10-5-11-30-18-14-25-21(26-15-18)17-7-4-6-16(12-17)13-24-22-19(23)8-9-20(27-22)29-3/h4,6-9,12,14-15H,5,10-11,13,23H2,1-3H3,(H,24,27)
InChIKeyLPLCZFIDWSVCQC-UHFFFAOYSA-N
XLogP3.07
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine?
The IUPAC name of 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine (CID 130351658) is 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine.
What is the SMILES notation for 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine?
The canonical SMILES for 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine is COc1ccc(N)c(NCc2cccc(-c3ncc(OCCCN(C)C)cn3)c2)n1.
What is the InChIKey of 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine?
The InChIKey is LPLCZFIDWSVCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-28(2)10-5-11-30-18-14-25-21(26-15-18)17-7-4-6-16(12-17)13-24-22-19(23)8-9-20(27-22)29-3/h4,6-9,12,14-15H,5,10-11,13,23H2,1-3H3,(H,24,27).
What are the key properties of 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine?
2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine has a molecular weight of 408.51 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine is sourced from PubChem (CID 130351658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).