butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid

C21H23F3N8O3 — CID 91022469

IUPACbutyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid
SMILESCCCCN(C(=O)O)c1ccnc(CON=C(c2ccc(C)c(C(F)(F)F)c2)c2nnnn2C)n1
InChIInChI=1S/C21H23F3N8O3/c1-4-5-10-32(20(33)34)17-8-9-25-16(26-17)12-35-28-18(19-27-29-30-31(19)3)14-7-6-13(2)15(11-14)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,33,34)
InChIKeyPLIDKZGUKFWTPN-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.58
Rot. Bonds9

About butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid

butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid (PubChem CID 91022469) has the molecular formula C21H23F3N8O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Namebutyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid
PubChem CID91022469
Molecular FormulaC21H23F3N8O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Namebutyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid
SMILESCCCCN(C(=O)O)c1ccnc(CON=C(c2ccc(C)c(C(F)(F)F)c2)c2nnnn2C)n1
InChIInChI=1S/C21H23F3N8O3/c1-4-5-10-32(20(33)34)17-8-9-25-16(26-17)12-35-28-18(19-27-29-30-31(19)3)14-7-6-13(2)15(11-14)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,33,34)
InChIKeyPLIDKZGUKFWTPN-UHFFFAOYSA-N
XLogP3.58
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid?
The IUPAC name of butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid (CID 91022469) is butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid is CCCCN(C(=O)O)c1ccnc(CON=C(c2ccc(C)c(C(F)(F)F)c2)c2nnnn2C)n1.
What is the InChIKey of butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid?
The InChIKey is PLIDKZGUKFWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O3/c1-4-5-10-32(20(33)34)17-8-9-25-16(26-17)12-35-28-18(19-27-29-30-31(19)3)14-7-6-13(2)15(11-14)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,33,34).
What are the key properties of butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid?
butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid has a molecular weight of 492.46 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 91022469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).