4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid

C21H23N5O5 — CID 25167905

IUPAC4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1
InChIInChI=1S/C21H23N5O5/c27-18(28)14-1-3-15(4-2-14)23-19-22-10-16(26(30)31)17(24-19)25-20-6-12-5-13(7-20)9-21(29,8-12)11-20/h1-4,10,12-13,29H,5-9,11H2,(H,27,28)(H2,22,23,24,25)
InChIKeyYLVVCSCPLBFQFV-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.32
Rot. Bonds6

About 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid

4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid (PubChem CID 25167905) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
PubChem CID25167905
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1
InChIInChI=1S/C21H23N5O5/c27-18(28)14-1-3-15(4-2-14)23-19-22-10-16(26(30)31)17(24-19)25-20-6-12-5-13(7-20)9-21(29,8-12)11-20/h1-4,10,12-13,29H,5-9,11H2,(H,27,28)(H2,22,23,24,25)
InChIKeyYLVVCSCPLBFQFV-UHFFFAOYSA-N
XLogP3.32
TPSA150.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
CID 91801200
4-({3,5-Bisnitro-2-pyridinyl}amino)benzoic acid
CID 3095676
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397
3-[4-[[4-(1-Adamantylamino)-5-nitropyrimidin-2-yl]amino]phenyl]propanoic acid
CID 44448694
4-[[3-(3-Hydroxy-1-adamantyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzoic acid
CID 44448715
4-[[4-(1-Adamantylamino)-5-nitropyrimidin-2-yl]amino]benzoic acid
CID 44448735
4-[(5-Nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
CID 155524810
CID 155524810
6-(Benzylamino)-4-[(5-fluoro-2-adamantyl)amino]-5-nitropyridine-3-carboxylic acid
CID 57928376
4-[[5-Fluoro-4-(2-nitroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 68385141
4-(1-Adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid
CID 118145528
4-(1-Adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid
CID 118145530

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid (CID 25167905) is 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1.
What is the InChIKey of 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YLVVCSCPLBFQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c27-18(28)14-1-3-15(4-2-14)23-19-22-10-16(26(30)31)17(24-19)25-20-6-12-5-13(7-20)9-21(29,8-12)11-20/h1-4,10,12-13,29H,5-9,11H2,(H,27,28)(H2,22,23,24,25).
What are the key properties of 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid?
4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid has a molecular weight of 425.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 25167905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).