butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium

C27H28N4O5P+ — CID 89462711

IUPACbutane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium
SMILESCCCC.O=C(NC(c1ccccc1)c1ccc(O[P+](=O)O)cc1)c1cnc(-c2ccccn2)[nH]c1=O
InChIInChI=1S/C23H17N4O5P.C4H10/c28-22(18-14-25-21(27-23(18)29)19-8-4-5-13-24-19)26-20(15-6-2-1-3-7-15)16-9-11-17(12-10-16)32-33(30)31;1-3-4-2/h1-14,20H,(H2-,25,26,27,28,29,30,31);3-4H2,1-2H3/p+1
InChIKeyFETNDQCCSXAUKM-UHFFFAOYSA-O
MW519.52 g/mol
LogP5.19
Rot. Bonds8

About butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium

butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium (PubChem CID 89462711) has the molecular formula C27H28N4O5P+ and a molecular weight of 519.52 g/mol. Its IUPAC name is butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium.

Molecular Properties

Compound Namebutane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium
PubChem CID89462711
Molecular FormulaC27H28N4O5P+
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Namebutane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium
SMILESCCCC.O=C(NC(c1ccccc1)c1ccc(O[P+](=O)O)cc1)c1cnc(-c2ccccn2)[nH]c1=O
InChIInChI=1S/C23H17N4O5P.C4H10/c28-22(18-14-25-21(27-23(18)29)19-8-4-5-13-24-19)26-20(15-6-2-1-3-7-15)16-9-11-17(12-10-16)32-33(30)31;1-3-4-2/h1-14,20H,(H2-,25,26,27,28,29,30,31);3-4H2,1-2H3/p+1
InChIKeyFETNDQCCSXAUKM-UHFFFAOYSA-O
XLogP5.19
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium with MolForge

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Launch Full Analysis

Related Compounds

hydroxy-oxo-[[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]methyl]phosphanium
CID 89462761
hydroxy-oxo-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethoxy]phosphanium
CID 118218438
hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
CID 71537024
ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
CID 89470833
2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid
CID 135360359
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate
CID 71537891
3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid
CID 135360246
N-[(3S)-3-hydroxy-3-phenylpropyl]-N-methyl-6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carboxamide
CID 97119846
6-oxo-2-pyridin-2-yl-N-[(2R)-1-thiophen-3-ylpropan-2-yl]-1H-pyrimidine-5-carboxamide
CID 97116942
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
CID 71547334

Frequently Asked Questions

What is the IUPAC name of butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium?
The IUPAC name of butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium (CID 89462711) is butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium.
What is the SMILES notation for butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium?
The canonical SMILES for butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium is CCCC.O=C(NC(c1ccccc1)c1ccc(O[P+](=O)O)cc1)c1cnc(-c2ccccn2)[nH]c1=O.
What is the InChIKey of butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium?
The InChIKey is FETNDQCCSXAUKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17N4O5P.C4H10/c28-22(18-14-25-21(27-23(18)29)19-8-4-5-13-24-19)26-20(15-6-2-1-3-7-15)16-9-11-17(12-10-16)32-33(30)31;1-3-4-2/h1-14,20H,(H2-,25,26,27,28,29,30,31);3-4H2,1-2H3/p+1.
What are the key properties of butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium?
butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium has a molecular weight of 519.52 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium is sourced from PubChem (CID 89462711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).