5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C19H21N5O3 — CID 632637

IUPAC5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1
InChIInChI=1S/C19H21N5O3/c1-25-15-8-11(7-12-10-23-19(22)24-18(12)21)9-16(26-2)17(15)27-14-5-3-13(20)4-6-14/h3-6,8-10H,7,20H2,1-2H3,(H4,21,22,23,24)
InChIKeyBAHLFRPSXQSPTQ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.62
Rot. Bonds6

About 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 632637) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID632637
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1
InChIInChI=1S/C19H21N5O3/c1-25-15-8-11(7-12-10-23-19(22)24-18(12)21)9-16(26-2)17(15)27-14-5-3-13(20)4-6-14/h3-6,8-10H,7,20H2,1-2H3,(H4,21,22,23,24)
InChIKeyBAHLFRPSXQSPTQ-UHFFFAOYSA-N
XLogP2.62
TPSA131.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Iclaprim
CID 213043
Tetroxoprim
CID 65450
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
Alpha-Hydroxytrimethoprim
CID 44362947
GW-2580
CID 11617559
2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine
CID 447229
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
5-[3-(3,4,5-Trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
CID 16110323

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 632637) is 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1.
What is the InChIKey of 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BAHLFRPSXQSPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-25-15-8-11(7-12-10-23-19(22)24-18(12)21)9-16(26-2)17(15)27-14-5-3-13(20)4-6-14/h3-6,8-10H,7,20H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 367.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 632637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).