2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride

C15H17Cl2FN4O2 — CID 45261412

IUPAC2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
SMILESCl.Nc1nc(NCc2ccc(F)cc2)ccc1NC(=O)OCCCl
InChIInChI=1S/C15H16ClFN4O2.ClH/c16-7-8-23-15(22)20-12-5-6-13(21-14(12)18)19-9-10-1-3-11(17)4-2-10;/h1-6H,7-9H2,(H,20,22)(H3,18,19,21);1H
InChIKeyDAPXAXGARJYNJT-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.62
Rot. Bonds6

About 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride

2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride (PubChem CID 45261412) has the molecular formula C15H17Cl2FN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
PubChem CID45261412
Molecular FormulaC15H17Cl2FN4O2
Molecular Weight375.23 g/mol
Exact Mass374.07
IUPAC Name2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
SMILESCl.Nc1nc(NCc2ccc(F)cc2)ccc1NC(=O)OCCCl
InChIInChI=1S/C15H16ClFN4O2.ClH/c16-7-8-23-15(22)20-12-5-6-13(21-14(12)18)19-9-10-1-3-11(17)4-2-10;/h1-6H,7-9H2,(H,20,22)(H3,18,19,21);1H
InChIKeyDAPXAXGARJYNJT-UHFFFAOYSA-N
XLogP3.62
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
CID 131740296
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
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;2-hydroxybenzoic acid
CID 66706287
3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate
CID 110187378
N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
CID 110187575
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 11296955
phenyl N-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
CID 110186262
prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152218

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride?
The IUPAC name of 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride (CID 45261412) is 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride.
What is the SMILES notation for 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride?
The canonical SMILES for 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride is Cl.Nc1nc(NCc2ccc(F)cc2)ccc1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride?
The InChIKey is DAPXAXGARJYNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2.ClH/c16-7-8-23-15(22)20-12-5-6-13(21-14(12)18)19-9-10-1-3-11(17)4-2-10;/h1-6H,7-9H2,(H,20,22)(H3,18,19,21);1H.
What are the key properties of 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride?
2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride has a molecular weight of 375.23 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride is sourced from PubChem (CID 45261412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).