(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate

C8H7Cl2N9O3 — CID 142028834

IUPAC(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESNc1nc(Cl)nc(OC(=O)CNc2nc(Cl)nc(NO)n2)n1
InChIInChI=1S/C8H7Cl2N9O3/c9-3-13-5(11)17-8(16-3)22-2(20)1-12-6-14-4(10)15-7(18-6)19-21/h21H,1H2,(H2,11,13,16,17)(H2,12,14,15,18,19)
InChIKeyKAMRIFWFCMUNMY-UHFFFAOYSA-N
MW348.11 g/mol
LogP-0.24
Rot. Bonds5

About (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate

(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 142028834) has the molecular formula C8H7Cl2N9O3 and a molecular weight of 348.11 g/mol. Its IUPAC name is (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Name(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID142028834
Molecular FormulaC8H7Cl2N9O3
Molecular Weight348.11 g/mol
Exact Mass347.00
IUPAC Name(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESNc1nc(Cl)nc(OC(=O)CNc2nc(Cl)nc(NO)n2)n1
InChIInChI=1S/C8H7Cl2N9O3/c9-3-13-5(11)17-8(16-3)22-2(20)1-12-6-14-4(10)15-7(18-6)19-21/h21H,1H2,(H2,11,13,16,17)(H2,12,14,15,18,19)
InChIKeyKAMRIFWFCMUNMY-UHFFFAOYSA-N
XLogP-0.24
TPSA173.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 21303862
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-cyclopropylacetamide
CID 80792553
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]acetic acid
CID 3489053
N-(4,6-dichloro-1,3,5-triazin-2-yl)hydroxylamine
CID 89401722
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-hydroxypropanamide
CID 106178882
ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
CID 779533
ethyl 2-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 55125044
1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-3-hydroxypropan-2-one
CID 130130941
N-(4,6-diamino-1,3,5-triazin-2-yl)hydroxylamine;urea
CID 159363516
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylacetamide
CID 62857041
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-3-methylbutanamide
CID 106098676

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate (CID 142028834) is (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate is Nc1nc(Cl)nc(OC(=O)CNc2nc(Cl)nc(NO)n2)n1.
What is the InChIKey of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is KAMRIFWFCMUNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N9O3/c9-3-13-5(11)17-8(16-3)22-2(20)1-12-6-14-4(10)15-7(18-6)19-21/h21H,1H2,(H2,11,13,16,17)(H2,12,14,15,18,19).
What are the key properties of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate?
(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 348.11 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 142028834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).