(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol

C13H15FN4O — CID 134158145

IUPAC(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H15FN4O/c1-9(8-19)16-12-5-6-15-13(18-12)17-11-4-2-3-10(14)7-11/h2-7,9,19H,8H2,1H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyZIZZNDZMZUVMMK-VIFPVBQESA-N
MW262.29 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol

(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 134158145) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID134158145
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H15FN4O/c1-9(8-19)16-12-5-6-15-13(18-12)17-11-4-2-3-10(14)7-11/h2-7,9,19H,8H2,1H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyZIZZNDZMZUVMMK-VIFPVBQESA-N
XLogP2.15
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-2-[[2-(3-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 69163720
2-(3-fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 69164601
4-N-cycloheptyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 112899930
5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940810
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 112906278
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
N,N-diethyl-2-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109310906
4-N-propan-2-yl-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine
CID 131801163
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol (CID 134158145) is (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol is C[C@@H](CO)Nc1ccnc(Nc2cccc(F)c2)n1.
What is the InChIKey of (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is ZIZZNDZMZUVMMK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN4O/c1-9(8-19)16-12-5-6-15-13(18-12)17-11-4-2-3-10(14)7-11/h2-7,9,19H,8H2,1H3,(H2,15,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol?
(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 262.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 134158145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).