disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid

C16H15N3Na2O7+2 — CID 24886589

IUPACdisodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)COc1cc(-c2ccccc2)nc(N(CC(=O)O)CC(=O)O)n1.[Na+].[Na+]
InChIInChI=1S/C16H15N3O7.2Na/c20-13(21)7-19(8-14(22)23)16-17-11(10-4-2-1-3-5-10)6-12(18-16)26-9-15(24)25;;/h1-6H,7-9H2,(H,20,21)(H,22,23)(H,24,25);;/q;2*+1
InChIKeyDUSMWVLLOAUINE-UHFFFAOYSA-N
MW407.29 g/mol
LogP-5.41
Rot. Bonds9

About disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid

disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 24886589) has the molecular formula C16H15N3Na2O7+2 and a molecular weight of 407.29 g/mol. Its IUPAC name is disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Namedisodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID24886589
Molecular FormulaC16H15N3Na2O7+2
Molecular Weight407.29 g/mol
Exact Mass407.07
IUPAC Namedisodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)COc1cc(-c2ccccc2)nc(N(CC(=O)O)CC(=O)O)n1.[Na+].[Na+]
InChIInChI=1S/C16H15N3O7.2Na/c20-13(21)7-19(8-14(22)23)16-17-11(10-4-2-1-3-5-10)6-12(18-16)26-9-15(24)25;;/h1-6H,7-9H2,(H,20,21)(H,22,23)(H,24,25);;/q;2*+1
InChIKeyDUSMWVLLOAUINE-UHFFFAOYSA-N
XLogP-5.41
TPSA150.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 5-5.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-ethoxy-2-oxoethoxy)-6-phenylpyrimidin-2-yl]-(2-ethoxy-2-oxoethyl)amino]acetic acid
CID 24886588
7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
CID 10367223
2-[methyl-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
CID 91926266
2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid
CID 95924866
2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid
CID 19366355
2-[bis(2-methylpropyl)amino]-6-phenylpyrimidine-4-carboxamide
CID 15604467
2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid
CID 94077251
2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid
CID 136723150
2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide
CID 15603891
2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274156
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
4-N,4-N-diethyl-2-N-methyl-2-N,6-diphenylpyrimidine-2,4-diamine
CID 112937657

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid (CID 24886589) is disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)COc1cc(-c2ccccc2)nc(N(CC(=O)O)CC(=O)O)n1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is DUSMWVLLOAUINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7.2Na/c20-13(21)7-19(8-14(22)23)16-17-11(10-4-2-1-3-5-10)6-12(18-16)26-9-15(24)25;;/h1-6H,7-9H2,(H,20,21)(H,22,23)(H,24,25);;/q;2*+1.
What are the key properties of disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid?
disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 407.29 g/mol, XLogP of -5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 24886589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).