2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol

C16H17ClN4O4 — CID 133434233

IUPAC2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)Nc2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C16H17ClN4O4/c17-13-7-14(20-16(19-13)10-1-2-10)18-12(8-22)15(23)9-3-5-11(6-4-9)21(24)25/h3-7,10,12,15,22-23H,1-2,8H2,(H,18,19,20)
InChIKeyJZDRTLLNYRTOJS-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.42
Rot. Bonds7

About 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol

2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 133434233) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID133434233
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)Nc2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C16H17ClN4O4/c17-13-7-14(20-16(19-13)10-1-2-10)18-12(8-22)15(23)9-3-5-11(6-4-9)21(24)25/h3-7,10,12,15,22-23H,1-2,8H2,(H,18,19,20)
InChIKeyJZDRTLLNYRTOJS-UHFFFAOYSA-N
XLogP2.42
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile
CID 133331575
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine
CID 133418717
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19530338
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol (CID 133434233) is 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(O)C(CO)Nc2cc(Cl)nc(C3CC3)n2)cc1.
What is the InChIKey of 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is JZDRTLLNYRTOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c17-13-7-14(20-16(19-13)10-1-2-10)18-12(8-22)15(23)9-3-5-11(6-4-9)21(24)25/h3-7,10,12,15,22-23H,1-2,8H2,(H,18,19,20).
What are the key properties of 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 364.79 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 133434233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).