4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine

C20H22FN5O3 — CID 86724329

IUPAC4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOCOc1ccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cc1
InChIInChI=1S/C20H22FN5O3/c1-27-9-10-28-13-29-17-7-5-15(6-8-17)25-20-23-12-18(21)19(26-20)24-16-4-2-3-14(22)11-16/h2-8,11-12H,9-10,13,22H2,1H3,(H2,23,24,25,26)
InChIKeyBSOZOROCXOMLKU-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.68
Rot. Bonds10

About 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 86724329) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID86724329
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOCOc1ccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cc1
InChIInChI=1S/C20H22FN5O3/c1-27-9-10-28-13-29-17-7-5-15(6-8-17)25-20-23-12-18(21)19(26-20)24-16-4-2-3-14(22)11-16/h2-8,11-12H,9-10,13,22H2,1H3,(H2,23,24,25,26)
InChIKeyBSOZOROCXOMLKU-UHFFFAOYSA-N
XLogP3.68
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159427069
N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
CID 166068666
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
CID 169274895
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine (CID 86724329) is 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine is COCCOCOc1ccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cc1.
What is the InChIKey of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BSOZOROCXOMLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-27-9-10-28-13-29-17-7-5-15(6-8-17)25-20-23-12-18(21)19(26-20)24-16-4-2-3-14(22)11-16/h2-8,11-12H,9-10,13,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 399.43 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86724329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).