3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate

C16H19BrN4O2 — CID 110187378

IUPAC3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate
SMILESNc1nc(NCc2ccccc2)ccc1NC(=O)OCCCBr
InChIInChI=1S/C16H19BrN4O2/c17-9-4-10-23-16(22)20-13-7-8-14(21-15(13)18)19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,20,22)(H3,18,19,21)
InChIKeyBLDNHPLZQQYCDS-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.61
Rot. Bonds7

About 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate

3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate (PubChem CID 110187378) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate
PubChem CID110187378
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate
SMILESNc1nc(NCc2ccccc2)ccc1NC(=O)OCCCBr
InChIInChI=1S/C16H19BrN4O2/c17-9-4-10-23-16(22)20-13-7-8-14(21-15(13)18)19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,20,22)(H3,18,19,21)
InChIKeyBLDNHPLZQQYCDS-UHFFFAOYSA-N
XLogP3.61
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261412
ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;2-hydroxybenzoic acid
CID 66706287
N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
CID 110187575
phenyl N-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
CID 110186262
phenyl N-[2-amino-6-[(4-sulfamoylphenyl)methylamino]-3-pyridinyl]carbamate
CID 110187356
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
ethyl N-[2-amino-6-[(4-thiophen-2-ylphenyl)methylamino]-3-pyridinyl]carbamate
CID 137420884
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
CID 131740296
ethyl N-[2-amino-6-[(2,6-dimethylphenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261324
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
CID 87118898
cyclohexyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186504

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate?
The IUPAC name of 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate (CID 110187378) is 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate.
What is the SMILES notation for 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate?
The canonical SMILES for 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate is Nc1nc(NCc2ccccc2)ccc1NC(=O)OCCCBr.
What is the InChIKey of 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate?
The InChIKey is BLDNHPLZQQYCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c17-9-4-10-23-16(22)20-13-7-8-14(21-15(13)18)19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,20,22)(H3,18,19,21).
What are the key properties of 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate?
3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate has a molecular weight of 379.26 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate is sourced from PubChem (CID 110187378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).