tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate

C18H24N6O4 — CID 21077495

IUPACtert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCNc1nc(Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)20-10-9-12-5-7-13(8-6-12)22-16-21-11-14(24(26)27)15(19-4)23-16/h5-8,11H,9-10H2,1-4H3,(H,20,25)(H2,19,21,22,23)
InChIKeyXXMRVFOQRNHGGZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.24
Rot. Bonds7

About tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate (PubChem CID 21077495) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
PubChem CID21077495
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nametert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCNc1nc(Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)20-10-9-12-5-7-13(8-6-12)22-16-21-11-14(24(26)27)15(19-4)23-16/h5-8,11H,9-10H2,1-4H3,(H,20,25)(H2,19,21,22,23)
InChIKeyXXMRVFOQRNHGGZ-UHFFFAOYSA-N
XLogP3.24
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate (CID 21077495) is tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate is CNc1nc(Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The InChIKey is XXMRVFOQRNHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)20-10-9-12-5-7-13(8-6-12)22-16-21-11-14(24(26)27)15(19-4)23-16/h5-8,11H,9-10H2,1-4H3,(H,20,25)(H2,19,21,22,23).
What are the key properties of tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 388.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 21077495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).