2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid

C8H12ClN5O2 — CID 14621415

IUPAC2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCC(C)Nc1nc(Cl)nc(NCC(=O)O)n1
InChIInChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyXCXCBWSRDOSZRU-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.84
Rot. Bonds5

About 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 14621415) has the molecular formula C8H12ClN5O2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID14621415
Molecular FormulaC8H12ClN5O2
Molecular Weight245.67 g/mol
Exact Mass245.07
IUPAC Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCC(C)Nc1nc(Cl)nc(NCC(=O)O)n1
InChIInChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyXCXCBWSRDOSZRU-UHFFFAOYSA-N
XLogP0.84
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 14621415) is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid is CC(C)Nc1nc(Cl)nc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is XCXCBWSRDOSZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 245.67 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 14621415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).