5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine

C21H24N4O3 — CID 11383435

IUPAC5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-26-19-13-15(12-16-14-24-21(23)25-20(16)22)8-9-18(19)28-11-5-10-27-17-6-3-2-4-7-17/h2-4,6-9,13-14H,5,10-12H2,1H3,(H4,22,23,24,25)
InChIKeyYXKHQJBOOHMHDH-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.09
Rot. Bonds9

About 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11383435) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11383435
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-26-19-13-15(12-16-14-24-21(23)25-20(16)22)8-9-18(19)28-11-5-10-27-17-6-3-2-4-7-17/h2-4,6-9,13-14H,5,10-12H2,1H3,(H4,22,23,24,25)
InChIKeyYXKHQJBOOHMHDH-UHFFFAOYSA-N
XLogP3.09
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Iclaprim
CID 213043
Tetroxoprim
CID 65450
Ormetoprim
CID 23418
2,4-Diamino-5-piperonylpyrimidine
CID 26341
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
Trimethoprim lactate
CID 3084396
GW-2580
CID 11617559
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 11383435) is 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1.
What is the InChIKey of 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is YXKHQJBOOHMHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-26-19-13-15(12-16-14-24-21(23)25-20(16)22)8-9-18(19)28-11-5-10-27-17-6-3-2-4-7-17/h2-4,6-9,13-14H,5,10-12H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 380.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11383435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).