trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium

C18H25N4O3+ — CID 58917187

IUPACtrimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc([N+](C)(C)C)n2)cc1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(23)20-13-7-9-14(10-8-13)24-15-11-12-19-16(21-15)22(4,5)6/h7-12H,1-6H3/p+1
InChIKeyPCXXNJPNPNSSGM-UHFFFAOYSA-O
MW345.42 g/mol
LogP3.81
Rot. Bonds4

About trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium

trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium (PubChem CID 58917187) has the molecular formula C18H25N4O3+ and a molecular weight of 345.42 g/mol. Its IUPAC name is trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
PubChem CID58917187
Molecular FormulaC18H25N4O3+
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nametrimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc([N+](C)(C)C)n2)cc1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(23)20-13-7-9-14(10-8-13)24-15-11-12-19-16(21-15)22(4,5)6/h7-12H,1-6H3/p+1
InChIKeyPCXXNJPNPNSSGM-UHFFFAOYSA-O
XLogP3.81
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 46900574
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[4-[(5-cyano-1,3-thiazol-2-yl)oxy]phenyl]carbamate
CID 69433893
tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146289834
tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium?
The IUPAC name of trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium (CID 58917187) is trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium.
What is the SMILES notation for trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium?
The canonical SMILES for trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium is CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc([N+](C)(C)C)n2)cc1.
What is the InChIKey of trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium?
The InChIKey is PCXXNJPNPNSSGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)25-17(23)20-13-7-9-14(10-8-13)24-15-11-12-19-16(21-15)22(4,5)6/h7-12H,1-6H3/p+1.
What are the key properties of trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium?
trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium has a molecular weight of 345.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium is sourced from PubChem (CID 58917187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).