N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

C14H13F3N6O3 — CID 86615611

IUPACN-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(N)c(N=O)c(OCc2ccc(CNC(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N6O3/c15-14(16,17)12(24)20-5-7-1-3-8(4-2-7)6-26-11-9(23-25)10(18)21-13(19)22-11/h1-4H,5-6H2,(H,20,24)(H4,18,19,21,22)
InChIKeyFELBJWSFNNCBEK-UHFFFAOYSA-N
MW370.29 g/mol
LogP1.80
Rot. Bonds6

About N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 86615611) has the molecular formula C14H13F3N6O3 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID86615611
Molecular FormulaC14H13F3N6O3
Molecular Weight370.29 g/mol
Exact Mass370.10
IUPAC NameN-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(N)c(N=O)c(OCc2ccc(CNC(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N6O3/c15-14(16,17)12(24)20-5-7-1-3-8(4-2-7)6-26-11-9(23-25)10(18)21-13(19)22-11/h1-4H,5-6H2,(H,20,24)(H4,18,19,21,22)
InChIKeyFELBJWSFNNCBEK-UHFFFAOYSA-N
XLogP1.80
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2,4-Diamino-6-benzyloxy-5-nitrosopyrimidine
CID 181029
6-Benzyloxy-5-nitro-pyrimidine-2,4-diamine
CID 9860003
5-Nitroso-6-(4-fluorobenzyloxy)pyrimidine-2,4-diamine
CID 10264728
6-(4-Fluoro-benzyloxy)-5-nitro-pyrimidine-2,4-diamine
CID 10731331
4-(benzyloxy)-2-(dimethylamino)-7(8H)-pteridinone
CID 5409421
4-Amino-6-benzyloxy-5-nitropyrimidine
CID 10105947
6-(Benzyloxy)-2-methoxy-5-nitroso-4-pyrimidinamine
CID 378838
6-(3-Fluoro-benzyloxy)-5-nitro-pyrimidine-2,4-diamine
CID 10755107
6-(2-Fluoro-benzyloxy)-5-nitro-pyrimidine-2,4-diamine
CID 10684050
2,6-Diamino-4-[4-(2,2,2-trifluoro-acetamidomethyl)-benzyloxy]-pyrimidine
CID 45789407
N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 58989164
N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 58989181

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 86615611) is N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide is Nc1nc(N)c(N=O)c(OCc2ccc(CNC(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is FELBJWSFNNCBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O3/c15-14(16,17)12(24)20-5-7-1-3-8(4-2-7)6-26-11-9(23-25)10(18)21-13(19)22-11/h1-4H,5-6H2,(H,20,24)(H4,18,19,21,22).
What are the key properties of N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 370.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-diamino-5-nitrosopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86615611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).