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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Related Compounds

6-methoxy-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3-diamine
CID 115320291
2-[3-(dimethylamino)propoxy]-6-methoxypyridin-3-amine
CID 115321132
2-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 81131728
6-methoxy-2-N-[(4-methylphenyl)methyl]pyridine-2,3-diamine
CID 113286378
2-N-[(3-methoxyphenyl)methyl]pyridine-2,3-diamine
CID 61029303
5-bromo-3-N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine
CID 88934760
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 139325338
methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 58486033
2-N-[(2-chloro-6-methoxyphenyl)methyl]-6-methoxypyridine-2,3-diamine
CID 103291754
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58485971
5-amino-6-[(3-methoxyphenyl)methylamino]pyridine-2-carboxylic acid
CID 114405610

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).