prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

C16H16ClFN4O2 — CID 15152218

IUPACprop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2Cl)nc1N
InChIInChI=1S/C16H16ClFN4O2/c1-2-7-24-16(23)21-13-5-6-14(22-15(13)19)20-9-10-3-4-11(18)8-12(10)17/h2-6,8H,1,7,9H2,(H,21,23)(H3,19,20,22)
InChIKeyYJOMQBSFGPAOQN-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.80
Rot. Bonds6

About prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (PubChem CID 15152218) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
PubChem CID15152218
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Nameprop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2Cl)nc1N
InChIInChI=1S/C16H16ClFN4O2/c1-2-7-24-16(23)21-13-5-6-14(22-15(13)19)20-9-10-3-4-11(18)8-12(10)17/h2-6,8H,1,7,9H2,(H,21,23)(H3,19,20,22)
InChIKeyYJOMQBSFGPAOQN-UHFFFAOYSA-N
XLogP3.80
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261412
ethyl N-[2-amino-6-[(2,4-dimethylphenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261304
ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
prop-2-enyl N-[2-amino-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]carbamate
CID 110186978
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
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
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
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (CID 15152218) is prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2Cl)nc1N.
What is the InChIKey of prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The InChIKey is YJOMQBSFGPAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-2-7-24-16(23)21-13-5-6-14(22-15(13)19)20-9-10-3-4-11(18)8-12(10)17/h2-6,8H,1,7,9H2,(H,21,23)(H3,19,20,22).
What are the key properties of prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate has a molecular weight of 350.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 15152218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).