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

C19H19ClN4O4 — CID 155527030

IUPAC2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C19H18N4O4.ClH/c20-18-17(12-5-2-1-3-6-12)15(22-19(21)23-18)10-26-13-7-4-8-14(9-13)27-11-16(24)25;/h1-9H,10-11H2,(H,24,25)(H4,20,21,22,23);1H
InChIKeyYSECILIGZCZAHZ-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.77
Rot. Bonds7

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

2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155527030) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155527030
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C19H18N4O4.ClH/c20-18-17(12-5-2-1-3-6-12)15(22-19(21)23-18)10-26-13-7-4-8-14(9-13)27-11-16(24)25;/h1-9H,10-11H2,(H,24,25)(H4,20,21,22,23);1H
InChIKeyYSECILIGZCZAHZ-UHFFFAOYSA-N
XLogP2.77
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride (CID 155527030) is 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is YSECILIGZCZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4.ClH/c20-18-17(12-5-2-1-3-6-12)15(22-19(21)23-18)10-26-13-7-4-8-14(9-13)27-11-16(24)25;/h1-9H,10-11H2,(H,24,25)(H4,20,21,22,23);1H.
What are the key properties of 2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 402.84 g/mol, XLogP of 2.77, 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-phenylpyrimidin-4-yl)methoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155527030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).