2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol

C20H22FN5O2 — CID 142680334

IUPAC2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(NC(C)CO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C20H22FN5O2/c1-11-3-5-16(15(21)7-11)24-13-4-6-18(28)14(8-13)17-9-19(23-12(2)10-27)26-20(22)25-17/h3-9,12,24,27-28H,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyYCOMOMFIJATITG-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.42
Rot. Bonds6

About 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol

2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol (PubChem CID 142680334) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol.

Molecular Properties

Compound Name2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
PubChem CID142680334
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(NC(C)CO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C20H22FN5O2/c1-11-3-5-16(15(21)7-11)24-13-4-6-18(28)14(8-13)17-9-19(23-12(2)10-27)26-20(22)25-17/h3-9,12,24,27-28H,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyYCOMOMFIJATITG-UHFFFAOYSA-N
XLogP3.42
TPSA116.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
CID 142680330
2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680292
2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
CID 142680353
4-(2-fluoro-4-methylanilino)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]phenol
CID 142680289
2-(2-aminopyrimidin-4-yl)-4-(3-fluoro-4-methylanilino)phenol
CID 142680327
6-(2,5-dichlorophenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11313962
4-(2-fluoro-5-methylphenyl)-6-methylpyrimidin-2-amine
CID 56704999
4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
CID 164863272
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
2-(2,4-dimethylanilino)propan-1-ol
CID 130502576
[3-[2-amino-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135525303
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The IUPAC name of 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol (CID 142680334) is 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol.
What is the SMILES notation for 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The canonical SMILES for 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol is Cc1ccc(Nc2ccc(O)c(-c3cc(NC(C)CO)nc(N)n3)c2)c(F)c1.
What is the InChIKey of 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The InChIKey is YCOMOMFIJATITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-11-3-5-16(15(21)7-11)24-13-4-6-18(28)14(8-13)17-9-19(23-12(2)10-27)26-20(22)25-17/h3-9,12,24,27-28H,10H2,1-2H3,(H3,22,23,25,26).
What are the key properties of 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol has a molecular weight of 383.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol is sourced from PubChem (CID 142680334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).