acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate

C21H22ClN5O3 — CID 118725297

IUPACacetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.Nc1nc(N)c2cc(CNc3ccc(Cl)c4ccccc34)ccc2n1.O
InChIInChI=1S/C19H16ClN5.C2H4O2.H2O/c20-15-6-8-16(13-4-2-1-3-12(13)15)23-10-11-5-7-17-14(9-11)18(21)25-19(22)24-17;1-2(3)4;/h1-9,23H,10H2,(H4,21,22,24,25);1H3,(H,3,4);1H2
InChIKeyUTUCDISLEQRRET-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.48
Rot. Bonds3

About acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate

acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate (PubChem CID 118725297) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate.

Molecular Properties

Compound Nameacetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate
PubChem CID118725297
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Nameacetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.Nc1nc(N)c2cc(CNc3ccc(Cl)c4ccccc34)ccc2n1.O
InChIInChI=1S/C19H16ClN5.C2H4O2.H2O/c20-15-6-8-16(13-4-2-1-3-12(13)15)23-10-11-5-7-17-14(9-11)18(21)25-19(22)24-17;1-2(3)4;/h1-9,23H,10H2,(H4,21,22,24,25);1H3,(H,3,4);1H2
InChIKeyUTUCDISLEQRRET-UHFFFAOYSA-N
XLogP3.48
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate?
The IUPAC name of acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate (CID 118725297) is acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate.
What is the SMILES notation for acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate?
The canonical SMILES for acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate is CC(=O)O.Nc1nc(N)c2cc(CNc3ccc(Cl)c4ccccc34)ccc2n1.O.
What is the InChIKey of acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate?
The InChIKey is UTUCDISLEQRRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5.C2H4O2.H2O/c20-15-6-8-16(13-4-2-1-3-12(13)15)23-10-11-5-7-17-14(9-11)18(21)25-19(22)24-17;1-2(3)4;/h1-9,23H,10H2,(H4,21,22,24,25);1H3,(H,3,4);1H2.
What are the key properties of acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate?
acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate has a molecular weight of 427.89 g/mol, XLogP of 3.48, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate is sourced from PubChem (CID 118725297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).