(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol

C11H9ClN4O3 — CID 122234775

IUPAC(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)Nc1ncccn1
InChIInChI=1S/C11H9ClN4O3/c12-7-2-3-9(16(18)19)8(6-7)10(17)15-11-13-4-1-5-14-11/h1-6,10,17H,(H,13,14,15)
InChIKeyAYECWRPPDFMLBL-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.14
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol

(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol (PubChem CID 122234775) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
PubChem CID122234775
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)Nc1ncccn1
InChIInChI=1S/C11H9ClN4O3/c12-7-2-3-9(16(18)19)8(6-7)10(17)15-11-13-4-1-5-14-11/h1-6,10,17H,(H,13,14,15)
InChIKeyAYECWRPPDFMLBL-UHFFFAOYSA-N
XLogP2.14
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol
CID 58398306
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol
CID 56837884
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
2-[(5-chloro-2-nitrophenyl)methyl]pyridine
CID 67148374

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol?
The IUPAC name of (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol (CID 122234775) is (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol is O=[N+]([O-])c1ccc(Cl)cc1C(O)Nc1ncccn1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol?
The InChIKey is AYECWRPPDFMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c12-7-2-3-9(16(18)19)8(6-7)10(17)15-11-13-4-1-5-14-11/h1-6,10,17H,(H,13,14,15).
What are the key properties of (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol?
(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol has a molecular weight of 280.67 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol is sourced from PubChem (CID 122234775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).