2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride

C19H18Cl2N4O4 — CID 155561126

IUPAC2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O4.ClH/c20-12-4-1-3-11(7-12)17-15(23-19(22)24-18(17)21)9-27-13-5-2-6-14(8-13)28-10-16(25)26;/h1-8H,9-10H2,(H,25,26)(H4,21,22,23,24);1H
InChIKeyBMWXVGZPYFZZIL-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.43
Rot. Bonds7

About 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride

2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155561126) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155561126
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC Name2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O4.ClH/c20-12-4-1-3-11(7-12)17-15(23-19(22)24-18(17)21)9-27-13-5-2-6-14(8-13)28-10-16(25)26;/h1-8H,9-10H2,(H,25,26)(H4,21,22,23,24);1H
InChIKeyBMWXVGZPYFZZIL-UHFFFAOYSA-N
XLogP3.43
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 155528668
CID 155528668
CID 155529285
CID 155529285
CID 155550798
CID 155550798
CID 155552687
CID 155552687
CID 155567131
CID 155567131
CID 155567297
CID 155567297
CID 155567948
CID 155567948
CID 155515034
CID 155515034
CID 155527030
CID 155527030

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride (CID 155561126) is 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is BMWXVGZPYFZZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4.ClH/c20-12-4-1-3-11(7-12)17-15(23-19(22)24-18(17)21)9-27-13-5-2-6-14(8-13)28-10-16(25)26;/h1-8H,9-10H2,(H,25,26)(H4,21,22,23,24);1H.
What are the key properties of 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 437.28 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155561126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).