4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol

C18H18ClN5O2 — CID 137061729

IUPAC4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
SMILESC[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccncc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-11(10-25)21-18-23-14(12-4-6-20-7-5-12)9-17(24-18)22-15-8-13(19)2-3-16(15)26/h2-9,11,25-26H,10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyVRRLNDQRHGRNIB-NSHDSACASA-N
MW371.83 g/mol
LogP3.43
Rot. Bonds6

About 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol

4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol (PubChem CID 137061729) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
PubChem CID137061729
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
SMILESC[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccncc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-11(10-25)21-18-23-14(12-4-6-20-7-5-12)9-17(24-18)22-15-8-13(19)2-3-16(15)26/h2-9,11,25-26H,10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyVRRLNDQRHGRNIB-NSHDSACASA-N
XLogP3.43
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148684
4-chloro-2-[[2-(ethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148603
3-chloro-4-[[2-(3-hydroxypropylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137061740
2,6-dichloro-4-[[2-(ethylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137161882
4-chloro-2-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
CID 135794346
3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137061747
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919954
4-N-(5-chloro-2-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932591
6-phenyl-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112932884
2-[[4-propan-2-yl-6-(pyridin-2-ylamino)pyrimidin-2-yl]amino]propan-1-ol
CID 141398261
4-N-(5-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873602
2-[(3-chloro-4-pyridinyl)amino]propan-1-ol
CID 79838859

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol (CID 137061729) is 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol is C[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccncc2)n1.
What is the InChIKey of 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The InChIKey is VRRLNDQRHGRNIB-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-11(10-25)21-18-23-14(12-4-6-20-7-5-12)9-17(24-18)22-15-8-13(19)2-3-16(15)26/h2-9,11,25-26H,10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol has a molecular weight of 371.83 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 137061729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).