tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate

C17H30N6O4 — CID 140821913

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(C)Nc1ncc([N+](=O)[O-])c(NCC(C)(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H30N6O4/c1-15(2,3)21-13-18-9-11(23(25)26)12(20-13)19-10-17(7,8)22-14(24)27-16(4,5)6/h9H,10H2,1-8H3,(H,22,24)(H2,18,19,20,21)
InChIKeyRVFNANKEROKGMC-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate (PubChem CID 140821913) has the molecular formula C17H30N6O4 and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
PubChem CID140821913
Molecular FormulaC17H30N6O4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(C)Nc1ncc([N+](=O)[O-])c(NCC(C)(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H30N6O4/c1-15(2,3)21-13-18-9-11(23(25)26)12(20-13)19-10-17(7,8)22-14(24)27-16(4,5)6/h9H,10H2,1-8H3,(H,22,24)(H2,18,19,20,21)
InChIKeyRVFNANKEROKGMC-UHFFFAOYSA-N
XLogP3.31
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.31
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'}

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Related Compounds

tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999
3-[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106280909
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405
2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
CID 69175265
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69063737
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 106198498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate (CID 140821913) is tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate is CC(C)(C)Nc1ncc([N+](=O)[O-])c(NCC(C)(C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is RVFNANKEROKGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O4/c1-15(2,3)21-13-18-9-11(23(25)26)12(20-13)19-10-17(7,8)22-14(24)27-16(4,5)6/h9H,10H2,1-8H3,(H,22,24)(H2,18,19,20,21).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 382.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 140821913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).