disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate

C12H8ClN3Na2O3 — CID 140677685

IUPACdisodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
SMILESO=C([O-])c1cnc(NCc2cccc(Cl)c2)nc1[O-].[Na+].[Na+]
InChIInChI=1S/C12H10ClN3O3.2Na/c13-8-3-1-2-7(4-8)5-14-12-15-6-9(11(18)19)10(17)16-12;;/h1-4,6H,5H2,(H,18,19)(H2,14,15,16,17);;/q;2*+1/p-2
InChIKeyNLMHHZMMPYISTM-UHFFFAOYSA-L
MW323.65 g/mol
LogP-5.81
Rot. Bonds4

About disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate

disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate (PubChem CID 140677685) has the molecular formula C12H8ClN3Na2O3 and a molecular weight of 323.65 g/mol. Its IUPAC name is disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate.

Molecular Properties

Compound Namedisodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
PubChem CID140677685
Molecular FormulaC12H8ClN3Na2O3
Molecular Weight323.65 g/mol
Exact Mass323.00
IUPAC Namedisodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
SMILESO=C([O-])c1cnc(NCc2cccc(Cl)c2)nc1[O-].[Na+].[Na+]
InChIInChI=1S/C12H10ClN3O3.2Na/c13-8-3-1-2-7(4-8)5-14-12-15-6-9(11(18)19)10(17)16-12;;/h1-4,6H,5H2,(H,18,19)(H2,14,15,16,17);;/q;2*+1/p-2
InChIKeyNLMHHZMMPYISTM-UHFFFAOYSA-L
XLogP-5.81
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 5-5.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

disodium;2-(furan-2-ylmethylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677688
2-[(3-chlorophenyl)methylamino]-N-methyl-4-(3-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59421235
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 7325537
2-N-[(3-chlorophenyl)methyl]pyridine-2,5-diamine
CID 62538240
methyl 4-[(3-chlorophenyl)methylamino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53131998
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
CID 59421135
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
4-[(3-chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 62533427

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate?
The IUPAC name of disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate (CID 140677685) is disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate.
What is the SMILES notation for disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate?
The canonical SMILES for disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate is O=C([O-])c1cnc(NCc2cccc(Cl)c2)nc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate?
The InChIKey is NLMHHZMMPYISTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10ClN3O3.2Na/c13-8-3-1-2-7(4-8)5-14-12-15-6-9(11(18)19)10(17)16-12;;/h1-4,6H,5H2,(H,18,19)(H2,14,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate?
disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate has a molecular weight of 323.65 g/mol, XLogP of -5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate is sourced from PubChem (CID 140677685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).