bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride

C32H35ClN10O12 — CID 67657279

IUPACbis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride
SMILESCCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.CCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.Cl.O.O
InChIInChI=1S/2C16H15N5O5.ClH.2H2O/c2*1-3-26-11-4-8-12(20-10-6-18-16(25)21-14(10)22)9(15(23)24)5-17-13(8)19-7(11)2;;;/h2*4-6H,3H2,1-2H3,(H,23,24)(H,17,19,20)(H2,18,21,22,25);1H;2*1H2
InChIKeyZHOFZUAHTSHZOX-UHFFFAOYSA-N
MW787.14 g/mol
LogP1.08
Rot. Bonds10

About bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride

bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride (PubChem CID 67657279) has the molecular formula C32H35ClN10O12 and a molecular weight of 787.14 g/mol. Its IUPAC name is bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride.

Molecular Properties

Compound Namebis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride
PubChem CID67657279
Molecular FormulaC32H35ClN10O12
Molecular Weight787.14 g/mol
Exact Mass786.21
IUPAC Namebis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride
SMILESCCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.CCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.Cl.O.O
InChIInChI=1S/2C16H15N5O5.ClH.2H2O/c2*1-3-26-11-4-8-12(20-10-6-18-16(25)21-14(10)22)9(15(23)24)5-17-13(8)19-7(11)2;;;/h2*4-6H,3H2,1-2H3,(H,23,24)(H,17,19,20)(H2,18,21,22,25);1H;2*1H2
InChIKeyZHOFZUAHTSHZOX-UHFFFAOYSA-N
XLogP1.08
TPSA363.12 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.14
LogP ≤ 51.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride?
The IUPAC name of bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride (CID 67657279) is bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride.
What is the SMILES notation for bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride?
The canonical SMILES for bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride is CCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.CCOc1cc2c(Nc3c[nH]c(=O)[nH]c3=O)c(C(=O)O)cnc2nc1C.Cl.O.O.
What is the InChIKey of bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride?
The InChIKey is ZHOFZUAHTSHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N5O5.ClH.2H2O/c2*1-3-26-11-4-8-12(20-10-6-18-16(25)21-14(10)22)9(15(23)24)5-17-13(8)19-7(11)2;;;/h2*4-6H,3H2,1-2H3,(H,23,24)(H,17,19,20)(H2,18,21,22,25);1H;2*1H2.
What are the key properties of bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride?
bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride has a molecular weight of 787.14 g/mol, XLogP of 1.08, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride is sourced from PubChem (CID 67657279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).