tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid

C20H25FN6O5 — CID 67047148

IUPACtert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C20H25FN6O5/c1-20(2,3)26(19(28)29)15-5-4-12(21)10-14(15)24-18-22-11-16(27(30)31)17(25-18)23-13-6-8-32-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29)(H2,22,23,24,25)
InChIKeyKJUPQCJJPHOLQO-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid

tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid (PubChem CID 67047148) has the molecular formula C20H25FN6O5 and a molecular weight of 448.46 g/mol. Its IUPAC name is tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
PubChem CID67047148
Molecular FormulaC20H25FN6O5
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC Nametert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C20H25FN6O5/c1-20(2,3)26(19(28)29)15-5-4-12(21)10-14(15)24-18-22-11-16(27(30)31)17(25-18)23-13-6-8-32-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29)(H2,22,23,24,25)
InChIKeyKJUPQCJJPHOLQO-UHFFFAOYSA-N
XLogP4.14
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
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-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid 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

[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
CID 67047159
tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
CID 66970500
4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 51964330
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine
CID 66970617
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 69192356
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid (CID 67047148) is tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1.
What is the InChIKey of tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid?
The InChIKey is KJUPQCJJPHOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O5/c1-20(2,3)26(19(28)29)15-5-4-12(21)10-14(15)24-18-22-11-16(27(30)31)17(25-18)23-13-6-8-32-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29)(H2,22,23,24,25).
What are the key properties of tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid?
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid has a molecular weight of 448.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 67047148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).