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

C25H32N4O5 — CID 11091885

IUPAC5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H32N4O5/c1-5-6-9-33-20-11-16(10-18-14-28-25(27)29-24(18)26)7-8-19(20)34-15-17-12-21(30-2)23(32-4)22(13-17)31-3/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H4,26,27,28,29)
InChIKeyITNJOKSWZGBZMF-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.02
Rot. Bonds12

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

5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11091885) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11091885
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H32N4O5/c1-5-6-9-33-20-11-16(10-18-14-28-25(27)29-24(18)26)7-8-19(20)34-15-17-12-21(30-2)23(32-4)22(13-17)31-3/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H4,26,27,28,29)
InChIKeyITNJOKSWZGBZMF-UHFFFAOYSA-N
XLogP4.02
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
Trimethoprim lactate
CID 3084396
GW-2580
CID 11617559
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((3,5-dimethoxyphenyl)methyl)-
CID 88496
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124

Frequently Asked Questions

What is the IUPAC name of 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 11091885) is 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ITNJOKSWZGBZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-5-6-9-33-20-11-16(10-18-14-28-25(27)29-24(18)26)7-8-19(20)34-15-17-12-21(30-2)23(32-4)22(13-17)31-3/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H4,26,27,28,29).
What are the key properties of 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 468.55 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-butoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11091885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).