tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate

C15H17N5O5 — CID 174638981

IUPACtert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cc(Oc2ccc([N+](=O)[O-])cc2)ncn1
InChIInChI=1S/C15H17N5O5/c1-15(2,3)25-14(21)19-18-12-8-13(17-9-16-12)24-11-6-4-10(5-7-11)20(22)23/h4-9H,1-3H3,(H,19,21)(H,16,17,18)
InChIKeyLQPNJZAZFCUDTA-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate

tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate (PubChem CID 174638981) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
PubChem CID174638981
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cc(Oc2ccc([N+](=O)[O-])cc2)ncn1
InChIInChI=1S/C15H17N5O5/c1-15(2,3)25-14(21)19-18-12-8-13(17-9-16-12)24-11-6-4-10(5-7-11)20(22)23/h4-9H,1-3H3,(H,19,21)(H,16,17,18)
InChIKeyLQPNJZAZFCUDTA-UHFFFAOYSA-N
XLogP3.03
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine
CID 57431458
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
CID 174514848
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
CID 23153022
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate (CID 174638981) is tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate is CC(C)(C)OC(=O)NNc1cc(Oc2ccc([N+](=O)[O-])cc2)ncn1.
What is the InChIKey of tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate?
The InChIKey is LQPNJZAZFCUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-15(2,3)25-14(21)19-18-12-8-13(17-9-16-12)24-11-6-4-10(5-7-11)20(22)23/h4-9H,1-3H3,(H,19,21)(H,16,17,18).
What are the key properties of tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate?
tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate has a molecular weight of 347.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate is sourced from PubChem (CID 174638981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).